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Compile Data Set for Download or QSAR

Found 826 hits with Last Name = 'theobald' and Initial = 'p'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Prostaglandin E2 receptor EP1 subtype (EP1)


(Homo sapiens (Human))
BDBM50419411
PNG
(CHEMBL1915012)
Show SMILES CC(C)c1cc2cc(Cl)cc(Cn3nc(cc3C)C(O)=O)c2o1
Show InChI InChI=1S/C17H17ClN2O3/c1-9(2)15-7-11-5-13(18)6-12(16(11)23-15)8-20-10(3)4-14(19-20)17(21)22/h4-7,9H,8H2,1-3H3,(H,21,22)
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0.398n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant EP1 receptor expressed in CHO-K1 cells assessed as inhibition of PGE2-mediated intracellular calcium mobiliz...


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP1 subtype (EP1)


(Homo sapiens (Human))
BDBM50376788
PNG
(CHEMBL257997)
Show SMILES CC(C)Cc1cn(-c2nc(cs2)C([O-])=O)c2cc(Cl)ccc12
Show InChI InChI=1S/C16H15ClN2O2S/c1-9(2)5-10-7-19(14-6-11(17)3-4-12(10)14)16-18-13(8-22-16)15(20)21/h3-4,6-9H,5H2,1-2H3,(H,20,21)/p-1
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0.5n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity against human EP1 receptor expressed in CHOK1 cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by ...


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor


(Homo sapiens (Human))
BDBM50419411
PNG
(CHEMBL1915012)
Show SMILES CC(C)c1cc2cc(Cl)cc(Cn3nc(cc3C)C(O)=O)c2o1
Show InChI InChI=1S/C17H17ClN2O3/c1-9(2)15-7-11-5-13(18)6-12(16(11)23-15)8-20-10(3)4-14(19-20)17(21)22/h4-7,9H,8H2,1-3H3,(H,21,22)
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1.00E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant EP3 receptor expressed in CHO-K1 cells assessed as inhibition of PGE2-mediated intracellular calcium mobiliz...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26503
PNG
(3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trif...)
Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1/C32H35F3N4O4S/c1-3-23-20-39-12-13-44(42,43)38(2)28-17-24(16-26(23)30(28)39)31(41)37-27(15-21-8-5-4-6-9-21)29(40)19-36-18-22-10-7-11-25(14-22)32(33,34)35/h4-11,14,16-17,20,27,29,36,40H,3,12-13,15,18-19H2,1-2H3,(H,37,41)/t27-,29+/s2
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n/an/a 2n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM26503
PNG
(3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trif...)
Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1/C32H35F3N4O4S/c1-3-23-20-39-12-13-44(42,43)38(2)28-17-24(16-26(23)30(28)39)31(41)37-27(15-21-8-5-4-6-9-21)29(40)19-36-18-22-10-7-11-25(14-22)32(33,34)35/h4-11,14,16-17,20,27,29,36,40H,3,12-13,15,18-19H2,1-2H3,(H,37,41)/t27-,29+/s2
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n/an/a 2n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin E2 receptor EP1 subtype (EP1)


(Homo sapiens (Human))
BDBM50419410
PNG
(CHEMBL1915252)
Show SMILES Cc1cc(nn1Cc1cc(Cl)cc2cc(oc12)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C20H15ClN2O3/c1-12-7-17(20(24)25)22-23(12)11-15-9-16(21)8-14-10-18(26-19(14)15)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,24,25)
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n/an/a 2n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]GW875240X from human prostanoid EP1 receptor expressed in CHO-K1 cells after 45 mins by topcount liquid scintillation counting


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26503
PNG
(3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trif...)
Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1/C32H35F3N4O4S/c1-3-23-20-39-12-13-44(42,43)38(2)28-17-24(16-26(23)30(28)39)31(41)37-27(15-21-8-5-4-6-9-21)29(40)19-36-18-22-10-7-11-25(14-22)32(33,34)35/h4-11,14,16-17,20,27,29,36,40H,3,12-13,15,18-19H2,1-2H3,(H,37,41)/t27-,29+/s2
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n/an/a 2n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM29782
PNG
(7,6,5 tricyclic sulfonamide, 22)
Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1 |r|
Show InChI InChI=1/C32H38N4O5S/c1-4-24-21-36-13-14-42(39,40)35(2)29-18-25(17-27(24)31(29)36)32(38)34-28(16-22-9-6-5-7-10-22)30(37)20-33-19-23-11-8-12-26(15-23)41-3/h5-12,15,17-18,21,28,30,33,37H,4,13-14,16,19-20H2,1-3H3,(H,34,38)/t28-,30+/s2
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n/an/a 2n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM26788
PNG
(3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-2-...)
Show SMILES CCNc1cc(N2CCCCS2(=O)=O)c(F)c(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1/C31H36F4N4O4S/c1-2-37-24-17-25(29(32)27(18-24)39-13-6-7-14-44(39,42)43)30(41)38-26(16-21-9-4-3-5-10-21)28(40)20-36-19-22-11-8-12-23(15-22)31(33,34)35/h3-5,8-12,15,17-18,26,28,36-37,40H,2,6-7,13-14,16,19-20H2,1H3,(H,38,41)/t26-,28+/s2
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n/an/a 2n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26502
PNG
(3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-N-...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCCS1(=O)=O |r|
Show InChI InChI=1/C31H37F3N4O4S/c1-2-36-26-17-24(18-27(19-26)38-13-6-7-14-43(38,41)42)30(40)37-28(16-22-9-4-3-5-10-22)29(39)21-35-20-23-11-8-12-25(15-23)31(32,33)34/h3-5,8-12,15,17-19,28-29,35-36,39H,2,6-7,13-14,16,20-21H2,1H3,(H,37,40)/t28-,29+/s2
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n/an/a 3n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM26502
PNG
(3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-N-...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCCS1(=O)=O |r|
Show InChI InChI=1/C31H37F3N4O4S/c1-2-36-26-17-24(18-27(19-26)38-13-6-7-14-43(38,41)42)30(40)37-28(16-22-9-4-3-5-10-22)29(39)21-35-20-23-11-8-12-25(15-23)31(32,33)34/h3-5,8-12,15,17-19,28-29,35-36,39H,2,6-7,13-14,16,20-21H2,1H3,(H,37,40)/t28-,29+/s2
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n/an/a 3n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50322882
PNG
(CHEMBL1210359 | N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLA...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](C)C(=O)NC1CCCCC1)N(c1ccccc1)S(C)(=O)=O |r|
Show InChI InChI=1/C35H47N5O5S/c1-4-36-29-21-27(22-31(23-29)40(46(3,44)45)30-18-12-7-13-19-30)35(43)39-32(20-26-14-8-5-9-15-26)33(41)24-37-25(2)34(42)38-28-16-10-6-11-17-28/h5,7-9,12-15,18-19,21-23,25,28,32-33,36-37,41H,4,6,10-11,16-17,20,24H2,1-3H3,(H,38,42)(H,39,43)/t25-,32-,33+/s2
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n/an/a 3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM26502
PNG
(3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-N-...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCCS1(=O)=O |r|
Show InChI InChI=1/C31H37F3N4O4S/c1-2-36-26-17-24(18-27(19-26)38-13-6-7-14-43(38,41)42)30(40)37-28(16-22-9-4-3-5-10-22)29(39)21-35-20-23-11-8-12-25(15-23)31(32,33)34/h3-5,8-12,15,17-19,28-29,35-36,39H,2,6-7,13-14,16,20-21H2,1H3,(H,37,40)/t28-,29+/s2
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n/an/a 3n/an/an/an/an/an/a



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50322883
PNG
(3-ethoxy-N-((2S,3R)-3-hydroxy-1-phenyl-4-(3-(trifl...)
Show SMILES CCOc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N(c1ccccc1)S(C)(=O)=O |r|
Show InChI InChI=1/C34H36F3N3O5S/c1-3-45-30-20-26(19-29(21-30)40(46(2,43)44)28-15-8-5-9-16-28)33(42)39-31(18-24-11-6-4-7-12-24)32(41)23-38-22-25-13-10-14-27(17-25)34(35,36)37/h4-17,19-21,31-32,38,41H,3,18,22-23H2,1-2H3,(H,39,42)/t31-,32+/s2
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n/an/a 3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP1 subtype (EP1)


(Homo sapiens (Human))
BDBM50419415
PNG
(CHEMBL1915015)
Show SMILES Cc1cc(nn1Cc1cc(Cl)cc2cc(oc12)C1CCCCC1)C(O)=O
Show InChI InChI=1S/C20H21ClN2O3/c1-12-7-17(20(24)25)22-23(12)11-15-9-16(21)8-14-10-18(26-19(14)15)13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3,(H,24,25)
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n/an/a 3.98n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]GW875240X from human prostanoid EP1 receptor expressed in CHO-K1 cells after 45 mins by topcount liquid scintillation counting


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM29796
PNG
(sulfonamide tricyclic analogue, 7)
Show SMILES CCn1cc2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCC(F)(F)F |r|
Show InChI InChI=1/C27H33F3N4O4S/c1-3-34-17-19-9-12-39(37,38)33(2)22-14-20(15-23(34)25(19)22)26(36)32-21(13-18-7-5-4-6-8-18)24(35)16-31-11-10-27(28,29)30/h4-8,14-15,17,21,24,31,35H,3,9-13,16H2,1-2H3,(H,32,36)/t21-,24+/s2
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n/an/a 4n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50322916
PNG
(3-cyclopentyl-N-((2S,3R)-3-hydroxy-1-phenyl-4-(3-(...)
Show SMILES CS(=O)(=O)N(c1ccccc1)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)C1CCCC1 |r|
Show InChI InChI=1/C37H40F3N3O4S/c1-48(46,47)43(32-17-6-3-7-18-32)33-22-29(28-14-8-9-15-28)21-30(23-33)36(45)42-34(20-26-11-4-2-5-12-26)35(44)25-41-24-27-13-10-16-31(19-27)37(38,39)40/h2-7,10-13,16-19,21-23,28,34-35,41,44H,8-9,14-15,20,24-25H2,1H3,(H,42,45)/t34-,35+/s2
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n/an/a 4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26788
PNG
(3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-2-...)
Show SMILES CCNc1cc(N2CCCCS2(=O)=O)c(F)c(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1/C31H36F4N4O4S/c1-2-37-24-17-25(29(32)27(18-24)39-13-6-7-14-44(39,42)43)30(41)38-26(16-21-9-4-3-5-10-21)28(40)20-36-19-22-11-8-12-23(15-22)31(33,34)35/h3-5,8-12,15,17-18,26,28,36-37,40H,2,6-7,13-14,16,19-20H2,1H3,(H,38,41)/t26-,28+/s2
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n/an/a 4n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26786
PNG
(3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-2-...)
Show SMILES CCNc1cc(N2CCCCS2(=O)=O)c(F)c(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1 |r|
Show InChI InChI=1/C31H39FN4O5S/c1-3-34-24-18-26(30(32)28(19-24)36-14-7-8-15-42(36,39)40)31(38)35-27(17-22-10-5-4-6-11-22)29(37)21-33-20-23-12-9-13-25(16-23)41-2/h4-6,9-13,16,18-19,27,29,33-34,37H,3,7-8,14-15,17,20-21H2,1-2H3,(H,35,38)/t27-,29+/s2
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n/an/a 4n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26506
PNG
(BMCL193669 Compound 24 | N-[(2S,3R)-4-[(2,6-dimeth...)
Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C)(C)CCCC(C)C |r|
Show InChI InChI=1/C33H48N4O4S/c1-7-25-22-37-16-17-42(40,41)36(6)29-20-26(19-27(25)31(29)37)32(39)35-28(18-24-13-9-8-10-14-24)30(38)21-34-33(4,5)15-11-12-23(2)3/h8-10,13-14,19-20,22-23,28,30,34,38H,7,11-12,15-18,21H2,1-6H3,(H,35,39)/t28-,30+/s2
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n/an/a 5n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26774
PNG
(3-(1,1-dioxo-1,2-thiazinan-2-yl)-N-[(2S,3R)-3-hydr...)
Show SMILES CCCc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCCS1(=O)=O |r|
Show InChI InChI=1/C32H38F3N3O4S/c1-2-9-24-16-26(20-28(18-24)38-14-6-7-15-43(38,41)42)31(40)37-29(19-23-10-4-3-5-11-23)30(39)22-36-21-25-12-8-13-27(17-25)32(33,34)35/h3-5,8,10-13,16-18,20,29-30,36,39H,2,6-7,9,14-15,19,21-22H2,1H3,(H,37,40)/t29-,30+/s2
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n/an/a 5n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26776
PNG
(3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-ethoxy-N-[(2S,3...)
Show SMILES CCOc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC(F)(F)F)c1)N1CCCCS1(=O)=O |r|
Show InChI InChI=1/C31H36F3N3O6S/c1-2-42-27-18-24(17-25(19-27)37-13-6-7-14-44(37,40)41)30(39)36-28(16-22-9-4-3-5-10-22)29(38)21-35-20-23-11-8-12-26(15-23)43-31(32,33)34/h3-5,8-12,15,17-19,28-29,35,38H,2,6-7,13-14,16,20-21H2,1H3,(H,36,39)/t28-,29+/s2
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n/an/a 5n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26777
PNG
(3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-N-...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC(F)(F)F)c1)N1CCCCS1(=O)=O |r|
Show InChI InChI=1/C31H37F3N4O5S/c1-2-36-25-17-24(18-26(19-25)38-13-6-7-14-44(38,41)42)30(40)37-28(16-22-9-4-3-5-10-22)29(39)21-35-20-23-11-8-12-27(15-23)43-31(32,33)34/h3-5,8-12,15,17-19,28-29,35-36,39H,2,6-7,13-14,16,20-21H2,1H3,(H,37,40)/t28-,29+/s2
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n/an/a 5n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26782
PNG
(N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-{[(3...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(OC)c1)N1CCCCS1(=O)=O |r|
Show InChI InChI=1/C31H38F2N4O5S/c1-3-35-26-15-23(16-27(18-26)37-9-4-5-10-43(37,40)41)31(39)36-29(14-22-11-24(32)17-25(33)12-22)30(38)20-34-19-21-7-6-8-28(13-21)42-2/h6-8,11-13,15-18,29-30,34-35,38H,3-5,9-10,14,19-20H2,1-2H3,(H,36,39)/t29-,30+/s2
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n/an/a 5n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26506
PNG
(BMCL193669 Compound 24 | N-[(2S,3R)-4-[(2,6-dimeth...)
Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C)(C)CCCC(C)C |r|
Show InChI InChI=1/C33H48N4O4S/c1-7-25-22-37-16-17-42(40,41)36(6)29-20-26(19-27(25)31(29)37)32(39)35-28(18-24-13-9-8-10-14-24)30(38)21-34-33(4,5)15-11-12-23(2)3/h8-10,13-14,19-20,22-23,28,30,34,38H,7,11-12,15-18,21H2,1-6H3,(H,35,39)/t28-,30+/s2
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n/an/a 5n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50322884
PNG
(CHEMBL1210361 | N-((2S,3R)-3-hydroxy-1-phenyl-4-(3...)
Show SMILES CC(C)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N(c1ccccc1)S(C)(=O)=O |r|
Show InChI InChI=1/C35H38F3N3O4S/c1-24(2)27-19-28(21-31(20-27)41(46(3,44)45)30-15-8-5-9-16-30)34(43)40-32(18-25-11-6-4-7-12-25)33(42)23-39-22-26-13-10-14-29(17-26)35(36,37)38/h4-17,19-21,24,32-33,39,42H,18,22-23H2,1-3H3,(H,40,43)/t32-,33+/s2
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n/an/a 5n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM29815
PNG
(sulfonamide tricyclic analogue, 28)
Show SMILES CCn1cc2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNc1ccccc1 |r|
Show InChI InChI=1/C30H34N4O4S/c1-3-34-20-22-14-15-39(37,38)33(2)26-17-23(18-27(34)29(22)26)30(36)32-25(16-21-10-6-4-7-11-21)28(35)19-31-24-12-8-5-9-13-24/h4-13,17-18,20,25,28,31,35H,3,14-16,19H2,1-2H3,(H,32,36)/t25-,28+/s2
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n/an/a 5n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26502
PNG
(3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-N-...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCCS1(=O)=O |r|
Show InChI InChI=1/C31H37F3N4O4S/c1-2-36-26-17-24(18-27(19-26)38-13-6-7-14-43(38,41)42)30(40)37-28(16-22-9-4-3-5-10-22)29(39)21-35-20-23-11-8-12-25(15-23)31(32,33)34/h3-5,8-12,15,17-19,28-29,35-36,39H,2,6-7,13-14,16,20-21H2,1H3,(H,37,40)/t28-,29+/s2
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n/an/a 5n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM29794
PNG
(sulfonamide tricyclic analogue, 5)
Show SMILES CCn1cc2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCOCC1 |r|
Show InChI InChI=1/C29H38N4O5S/c1-3-33-19-21-11-14-39(36,37)32(2)25-16-22(17-26(33)28(21)25)29(35)31-24(15-20-7-5-4-6-8-20)27(34)18-30-23-9-12-38-13-10-23/h4-8,16-17,19,23-24,27,30,34H,3,9-15,18H2,1-2H3,(H,31,35)/t24-,27+/s2
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n/an/a 5n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM29789
PNG
(7,6,5 tricyclic sulfonamide, 35)
Show SMILES CCN1c2cc(cc3c(CC)cn(CCS1(=O)=O)c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCOCC1 |r|
Show InChI InChI=1/C30H40N4O5S/c1-3-22-20-33-12-15-40(37,38)34(4-2)27-18-23(17-25(22)29(27)33)30(36)32-26(16-21-8-6-5-7-9-21)28(35)19-31-24-10-13-39-14-11-24/h5-9,17-18,20,24,26,28,31,35H,3-4,10-16,19H2,1-2H3,(H,32,36)/t26-,28+/s2
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n/an/a 5n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP1 subtype (EP1)


(Homo sapiens (Human))
BDBM50419411
PNG
(CHEMBL1915012)
Show SMILES CC(C)c1cc2cc(Cl)cc(Cn3nc(cc3C)C(O)=O)c2o1
Show InChI InChI=1S/C17H17ClN2O3/c1-9(2)15-7-11-5-13(18)6-12(16(11)23-15)8-20-10(3)4-14(19-20)17(21)22/h4-7,9H,8H2,1-3H3,(H,21,22)
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n/an/a 5.01n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]PGE2 from human prostanoid EP1 receptor expressed in CHO-K1 cells after 30 mins by topcount liquid scintillation counting


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP1 subtype (EP1)


(Homo sapiens (Human))
BDBM50419417
PNG
(CHEMBL1915254)
Show SMILES Cc1cc(nn1Cc1cc(Cl)cc2cc(oc12)-c1ccccc1)C(N)=O
Show InChI InChI=1S/C20H16ClN3O2/c1-12-7-17(20(22)25)23-24(12)11-15-9-16(21)8-14-10-18(26-19(14)15)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H2,22,25)
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n/an/a 5.01n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]GW875240X from human prostanoid EP1 receptor expressed in CHO-K1 cells after 45 mins by topcount liquid scintillation counting


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP1 subtype (EP1)


(Homo sapiens (Human))
BDBM50419403
PNG
(CHEMBL1914467)
Show SMILES Cc1cc(nn1Cc1cc(Cl)cc2cc(oc12)-c1ccccc1)C(=O)NC1CC1
Show InChI InChI=1S/C23H20ClN3O2/c1-14-9-20(23(28)25-19-7-8-19)26-27(14)13-17-11-18(24)10-16-12-21(29-22(16)17)15-5-3-2-4-6-15/h2-6,9-12,19H,7-8,13H2,1H3,(H,25,28)
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n/an/a 5.01n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]GW875240X from human prostanoid EP1 receptor expressed in CHO-K1 cells after 45 mins by topcount liquid scintillation counting


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26773
PNG
(3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-ethoxy-N-[(2S,3...)
Show SMILES CCOc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCCS1(=O)=O |r|
Show InChI InChI=1/C31H36F3N3O5S/c1-2-42-27-18-24(17-26(19-27)37-13-6-7-14-43(37,40)41)30(39)36-28(16-22-9-4-3-5-10-22)29(38)21-35-20-23-11-8-12-25(15-23)31(32,33)34/h3-5,8-12,15,17-19,28-29,35,38H,2,6-7,13-14,16,20-21H2,1H3,(H,36,39)/t28-,29+/s2
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n/an/a 6n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26787
PNG
(3-(1,1-dioxo-1,2-thiazinan-2-yl)-N-[(2S,3R)-4-{[(1...)
Show SMILES CCNc1cc(N2CCCCS2(=O)=O)c(F)c(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cnn(CC)c1 |r|
Show InChI InChI=1/C29H39FN6O4S/c1-3-32-23-15-24(28(30)26(16-23)36-12-8-9-13-41(36,39)40)29(38)34-25(14-21-10-6-5-7-11-21)27(37)19-31-17-22-18-33-35(4-2)20-22/h5-7,10-11,15-16,18,20,25,27,31-32,37H,3-4,8-9,12-14,17,19H2,1-2H3,(H,34,38)/t25-,27+/s2
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n/an/a 6n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50322886
PNG
(CHEMBL1210363 | N-((2S,3R)-3-hydroxy-1-phenyl-4-(3...)
Show SMILES CS(=O)(=O)N(c1ccccc1)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O |r|
Show InChI InChI=1/C36H37F3N4O5S/c1-49(47,48)43(29-14-6-3-7-15-29)31-21-27(20-30(22-31)42-17-9-16-34(42)45)35(46)41-32(19-25-10-4-2-5-11-25)33(44)24-40-23-26-12-8-13-28(18-26)36(37,38)39/h2-8,10-15,18,20-22,32-33,40,44H,9,16-17,19,23-24H2,1H3,(H,41,46)/t32-,33+/s2
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n/an/a 6n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM29770
PNG
(hydroxyethylamine derivative, 25)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C)(C)c1cccc(c1)C(F)(F)F)N1CCCCS1(=O)=O |r|
Show InChI InChI=1/C33H41F3N4O4S/c1-4-37-27-18-24(19-28(21-27)40-15-8-9-16-45(40,43)44)31(42)39-29(17-23-11-6-5-7-12-23)30(41)22-38-32(2,3)25-13-10-14-26(20-25)33(34,35)36/h5-7,10-14,18-21,29-30,37-38,41H,4,8-9,15-17,22H2,1-3H3,(H,39,42)/t29-,30+/s2
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n/an/a 6n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP1 subtype (EP1)


(Homo sapiens (Human))
BDBM50376788
PNG
(CHEMBL257997)
Show SMILES CC(C)Cc1cn(-c2nc(cs2)C([O-])=O)c2cc(Cl)ccc12
Show InChI InChI=1S/C16H15ClN2O2S/c1-9(2)5-10-7-19(14-6-11(17)3-4-12(10)14)16-18-13(8-22-16)15(20)21/h3-4,6-9H,5H2,1-2H3,(H,20,21)/p-1
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n/an/a 6.30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]PGE2 from human EP1 receptor expressed in CHOK1 cells


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP1 subtype (EP1)


(Homo sapiens (Human))
BDBM50419419
PNG
(CHEMBL1915262)
Show SMILES Cc1cc(nn1Cc1cc(Cl)cc2cc(oc12)-c1ccccc1)C(=O)NC[C@H]1CCCO1 |r|
Show InChI InChI=1/C25H24ClN3O3/c1-16-10-22(25(30)27-14-21-8-5-9-31-21)28-29(16)15-19-12-20(26)11-18-13-23(32-24(18)19)17-6-3-2-4-7-17/h2-4,6-7,10-13,21H,5,8-9,14-15H2,1H3,(H,27,30)/t21-/s2
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n/an/a 6.31n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]GW875240X from human prostanoid EP1 receptor expressed in CHO-K1 cells after 45 mins by topcount liquid scintillation counting


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM29777
PNG
(7,6,5 tricyclic sulfonamide, 15 | BMCL193674 Compo...)
Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCC(F)(F)F |r|
Show InChI InChI=1/C27H33F3N4O4S/c1-3-19-17-34-11-12-39(37,38)33(2)23-15-20(14-21(19)25(23)34)26(36)32-22(13-18-7-5-4-6-8-18)24(35)16-31-10-9-27(28,29)30/h4-8,14-15,17,22,24,31,35H,3,9-13,16H2,1-2H3,(H,32,36)/t22-,24+/s2
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n/an/a 7n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM29792
PNG
(7,6,5 tricyclic sulfonamide, 38)
Show SMILES CCN1c2cc(cc3c(CC)cn(CCS1(=O)=O)c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCCCC1 |r|
Show InChI InChI=1/C31H42N4O4S/c1-3-23-21-34-15-16-40(38,39)35(4-2)28-19-24(18-26(23)30(28)34)31(37)33-27(17-22-11-7-5-8-12-22)29(36)20-32-25-13-9-6-10-14-25/h5,7-8,11-12,18-19,21,25,27,29,32,36H,3-4,6,9-10,13-17,20H2,1-2H3,(H,33,37)/t27-,29+/s2
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n/an/a 7n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26502
PNG
(3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-N-...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCCS1(=O)=O |r|
Show InChI InChI=1/C31H37F3N4O4S/c1-2-36-26-17-24(18-27(19-26)38-13-6-7-14-43(38,41)42)30(40)37-28(16-22-9-4-3-5-10-22)29(39)21-35-20-23-11-8-12-25(15-23)31(32,33)34/h3-5,8-12,15,17-19,28-29,35-36,39H,2,6-7,13-14,16,20-21H2,1H3,(H,37,40)/t28-,29+/s2
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PDB
n/an/a 7n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM29777
PNG
(7,6,5 tricyclic sulfonamide, 15 | BMCL193674 Compo...)
Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCC(F)(F)F |r|
Show InChI InChI=1/C27H33F3N4O4S/c1-3-19-17-34-11-12-39(37,38)33(2)23-15-20(14-21(19)25(23)34)26(36)32-22(13-18-7-5-4-6-8-18)24(35)16-31-10-9-27(28,29)30/h4-8,14-15,17,22,24,31,35H,3,9-13,16H2,1-2H3,(H,32,36)/t22-,24+/s2
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n/an/a 7n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP1 subtype (EP1)


(Homo sapiens (Human))
BDBM50419408
PNG
(CHEMBL1915261)
Show SMILES Cc1cc(nn1Cc1cc(Cl)cc2cc(oc12)-c1ccccc1)C(=O)N[C@H]1CC[C@H](O)CC1 |r,wU:26.29,wD:29.33,(19.51,-3.15,;19.53,-1.54,;21.04,-1.85,;21.81,-.51,;20.77,.63,;19.36,-.01,;18.02,.76,;16.69,-.02,;15.36,.75,;14.03,-.02,;12.69,.75,;14.03,-1.57,;15.36,-2.34,;15.68,-3.85,;17.21,-4.01,;17.84,-2.6,;16.7,-1.57,;17.98,-5.35,;17.2,-6.67,;17.96,-8.01,;19.51,-8.01,;20.28,-6.67,;19.51,-5.34,;23.34,-.35,;23.96,1.06,;24.25,-1.59,;25.78,-1.59,;26.55,-.26,;28.09,-.26,;28.85,-1.59,;30.39,-1.6,;28.08,-2.92,;26.55,-2.92,)|
Show InChI InChI=1/C26H26ClN3O3/c1-16-11-23(26(32)28-21-7-9-22(31)10-8-21)29-30(16)15-19-13-20(27)12-18-14-24(33-25(18)19)17-5-3-2-4-6-17/h2-6,11-14,21-22,31H,7-10,15H2,1H3,(H,28,32)/t21-,22-
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n/an/a 7.94n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]GW875240X from human prostanoid EP1 receptor expressed in CHO-K1 cells after 45 mins by topcount liquid scintillation counting


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26781
PNG
(3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-N-...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1)N1CCCCS1(=O)=O |r|
Show InChI InChI=1/C31H40N4O5S/c1-3-33-26-18-25(19-27(20-26)35-14-7-8-15-41(35,38)39)31(37)34-29(17-23-10-5-4-6-11-23)30(36)22-32-21-24-12-9-13-28(16-24)40-2/h4-6,9-13,16,18-20,29-30,32-33,36H,3,7-8,14-15,17,21-22H2,1-2H3,(H,34,37)/t29-,30+/s2
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n/an/a 8n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM29805
PNG
(sulfone tricyclic analogue, 18)
Show SMILES CCc1cn2CCS(=O)(=O)Oc3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1/C31H32F3N3O5S/c1-2-22-19-37-11-12-43(40,41)42-28-16-23(15-25(22)29(28)37)30(39)36-26(14-20-7-4-3-5-8-20)27(38)18-35-17-21-9-6-10-24(13-21)31(32,33)34/h3-10,13,15-16,19,26-27,35,38H,2,11-12,14,17-18H2,1H3,(H,36,39)/t26-,27+/s2
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n/an/a 8n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50322891
PNG
(3-(N-(3-cyanophenyl)methylsulfonamido)-N-((2S,3R)-...)
Show SMILES C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(c1)N(c1cccc(c1)C#N)S(C)(=O)=O)C(=O)NC1CCCCC1 |r|
Show InChI InChI=1/C34H41N5O5S/c1-24(33(41)37-28-15-7-4-8-16-28)36-23-32(40)31(20-25-11-5-3-6-12-25)38-34(42)27-14-10-18-30(21-27)39(45(2,43)44)29-17-9-13-26(19-29)22-35/h3,5-6,9-14,17-19,21,24,28,31-32,36,40H,4,7-8,15-16,20,23H2,1-2H3,(H,37,41)(H,38,42)/t24-,31-,32+/s2
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n/an/a 8n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM29781
PNG
(6,6,5 tricyclic sulfonamide, 21)
Show SMILES CCc1cn2CS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1 |r|
Show InChI InChI=1/C31H36N4O5S/c1-4-23-19-35-20-41(38,39)34(2)28-16-24(15-26(23)30(28)35)31(37)33-27(14-21-9-6-5-7-10-21)29(36)18-32-17-22-11-8-12-25(13-22)40-3/h5-13,15-16,19,27,29,32,36H,4,14,17-18,20H2,1-3H3,(H,33,37)/t27-,29+/s2
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n/an/a 8n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM29809
PNG
(sulfonamide tricyclic analogue, 22)
Show SMILES CCCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2N(C)S(=O)(=O)CCc3cn(CC)c(c1)c23 |r|
Show InChI InChI=1/C27H36N4O4S/c1-4-12-28-17-25(32)22(14-19-9-7-6-8-10-19)29-27(33)21-15-23-26-20(11-13-36(34,35)30(23)3)18-31(5-2)24(26)16-21/h6-10,15-16,18,22,25,28,32H,4-5,11-14,17H2,1-3H3,(H,29,33)/t22-,25+/s2
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n/an/a 8n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26508
PNG
(BMCL193669 Compound 26 | N-[(2S,3R)-4-(cyclohexyla...)
Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCCCC1 |r|
Show InChI InChI=1/C30H40N4O4S/c1-3-22-20-34-14-15-39(37,38)33(2)27-18-23(17-25(22)29(27)34)30(36)32-26(16-21-10-6-4-7-11-21)28(35)19-31-24-12-8-5-9-13-24/h4,6-7,10-11,17-18,20,24,26,28,31,35H,3,5,8-9,12-16,19H2,1-2H3,(H,32,36)/t26-,28+/s2
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n/an/a 9n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Citation and Details
More data for this
Ligand-Target Pair
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