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Compile Data Set for Download or QSAR

Found 436 hits with Last Name = 'skidmore' and Initial = 'j'   
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
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415362
PNG
(CHEMBL601857)
Show SMILES Cc1ncc(-c2cc(Cl)cc(c2)-c2nnc(CC(=O)N3CCC(CC3)n3c4cccnc4[nH]c3=O)o2)n1C
Show InChI InChI=1S/C26H25ClN8O3/c1-15-29-14-21(33(15)2)16-10-17(12-18(27)11-16)25-32-31-22(38-25)13-23(36)34-8-5-19(6-9-34)35-20-4-3-7-28-24(20)30-26(35)37/h3-4,7,10-12,14,19H,5-6,8-9,13H2,1-2H3,(H,28,30,37)
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1.58n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Citation and Details
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415354
PNG
(CHEMBL600836)
Show SMILES Clc1cc(cc(c1)-c1ccccc1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C27H23ClN6O3/c28-20-14-18(17-5-2-1-3-6-17)13-19(15-20)26-32-31-23(37-26)16-24(35)33-11-8-21(9-12-33)34-22-7-4-10-29-25(22)30-27(34)36/h1-7,10,13-15,21H,8-9,11-12,16H2,(H,29,30,36)
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2.51n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Citation and Details
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415365
PNG
(CHEMBL609757)
Show SMILES Cc1ccc(cn1)-c1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C27H24ClN7O3/c1-16-4-5-17(15-30-16)18-11-19(13-20(28)12-18)26-33-32-23(38-26)14-24(36)34-9-6-21(7-10-34)35-22-3-2-8-29-25(22)31-27(35)37/h2-5,8,11-13,15,21H,6-7,9-10,14H2,1H3,(H,29,31,37)
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2.51n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Citation and Details
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415360
PNG
(CHEMBL610062)
Show SMILES CCN1CCC(CC1)c1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C28H32ClN7O3/c1-2-34-10-5-18(6-11-34)19-14-20(16-21(29)15-19)27-33-32-24(39-27)17-25(37)35-12-7-22(8-13-35)36-23-4-3-9-30-26(23)31-28(36)38/h3-4,9,14-16,18,22H,2,5-8,10-13,17H2,1H3,(H,30,31,38)
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3.16n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Citation and Details
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415359
PNG
(CHEMBL601854)
Show SMILES CN1CCC(CC1)c1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C27H30ClN7O3/c1-33-9-4-17(5-10-33)18-13-19(15-20(28)14-18)26-32-31-23(38-26)16-24(36)34-11-6-21(7-12-34)35-22-3-2-8-29-25(22)30-27(35)37/h2-3,8,13-15,17,21H,4-7,9-12,16H2,1H3,(H,29,30,37)
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3.98n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Citation and Details
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415361
PNG
(CHEMBL592649)
Show SMILES FC(F)CN1CCC(CC1)c1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C28H30ClF2N7O3/c29-20-13-18(17-3-8-36(9-4-17)16-23(30)31)12-19(14-20)27-35-34-24(41-27)15-25(39)37-10-5-21(6-11-37)38-22-2-1-7-32-26(22)33-28(38)40/h1-2,7,12-14,17,21,23H,3-6,8-11,15-16H2,(H,32,33,40)
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3.98n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Citation and Details
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415352
PNG
(CHEMBL600636)
Show SMILES FC(F)(F)c1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C22H18ClF3N6O3/c23-14-9-12(8-13(10-14)22(24,25)26)20-30-29-17(35-20)11-18(33)31-6-3-15(4-7-31)32-16-2-1-5-27-19(16)28-21(32)34/h1-2,5,8-10,15H,3-4,6-7,11H2,(H,27,28,34)
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3.98n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Citation and Details
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415363
PNG
(CHEMBL605579)
Show SMILES CN(C)CCOc1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C25H28ClN7O4/c1-31(2)10-11-36-19-13-16(12-17(26)14-19)24-30-29-21(37-24)15-22(34)32-8-5-18(6-9-32)33-20-4-3-7-27-23(20)28-25(33)35/h3-4,7,12-14,18H,5-6,8-11,15H2,1-2H3,(H,27,28,35)
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5.01n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Citation and Details
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415358
PNG
(CHEMBL601639)
Show SMILES CN1CCN(CC1)c1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C26H29ClN8O3/c1-32-9-11-33(12-10-32)20-14-17(13-18(27)15-20)25-31-30-22(38-25)16-23(36)34-7-4-19(5-8-34)35-21-3-2-6-28-24(21)29-26(35)37/h2-3,6,13-15,19H,4-5,7-12,16H2,1H3,(H,28,29,37)
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5.01n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Citation and Details
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415356
PNG
(CHEMBL609472)
Show SMILES Cc1cc(cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1)N1CCOCC1
Show InChI InChI=1S/C26H29N7O4/c1-17-13-18(15-20(14-17)31-9-11-36-12-10-31)25-30-29-22(37-25)16-23(34)32-7-4-19(5-8-32)33-21-3-2-6-27-24(21)28-26(33)35/h2-3,6,13-15,19H,4-5,7-12,16H2,1H3,(H,27,28,35)
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6.31n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Citation and Details
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415355
PNG
(CHEMBL600837)
Show SMILES Clc1cc(cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1)N1CCOCC1
Show InChI InChI=1S/C25H26ClN7O4/c26-17-12-16(13-19(14-17)31-8-10-36-11-9-31)24-30-29-21(37-24)15-22(34)32-6-3-18(4-7-32)33-20-2-1-5-27-23(20)28-25(33)35/h1-2,5,12-14,18H,3-4,6-11,15H2,(H,27,28,35)
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6.31n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Citation and Details
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415353
PNG
(CHEMBL604949)
Show SMILES COc1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C22H21ClN6O4/c1-32-16-10-13(9-14(23)11-16)21-27-26-18(33-21)12-19(30)28-7-4-15(5-8-28)29-17-3-2-6-24-20(17)25-22(29)31/h2-3,6,9-11,15H,4-5,7-8,12H2,1H3,(H,24,25,31)
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7.94n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Citation and Details
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415351
PNG
(CHEMBL601246)
Show SMILES Clc1cc(Br)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C21H18BrClN6O3/c22-13-8-12(9-14(23)10-13)20-27-26-17(32-20)11-18(30)28-6-3-15(4-7-28)29-16-2-1-5-24-19(16)25-21(29)31/h1-2,5,8-10,15H,3-4,6-7,11H2,(H,24,25,31)
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12.6n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Citation and Details
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415364
PNG
(CHEMBL602475)
Show SMILES CN(C)CCOc1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)N2CCc3ccccc3NC2=O)o1
Show InChI InChI=1S/C28H33ClN6O4/c1-33(2)13-14-38-23-16-20(15-21(29)17-23)27-32-31-25(39-27)18-26(36)34-10-8-22(9-11-34)35-12-7-19-5-3-4-6-24(19)30-28(35)37/h3-6,15-17,22H,7-14,18H2,1-2H3,(H,30,37)
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12.6n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Citation and Details
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415346
PNG
(CHEMBL602085)
Show SMILES Clc1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C21H18Cl2N6O3/c22-13-8-12(9-14(23)10-13)20-27-26-17(32-20)11-18(30)28-6-3-15(4-7-28)29-16-2-1-5-24-19(16)25-21(29)31/h1-2,5,8-10,15H,3-4,6-7,11H2,(H,24,25,31)
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15.8n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Citation and Details
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415360
PNG
(CHEMBL610062)
Show SMILES CCN1CCC(CC1)c1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C28H32ClN7O3/c1-2-34-10-5-18(6-11-34)19-14-20(16-21(29)15-19)27-33-32-24(39-27)17-25(37)35-12-7-22(8-13-35)36-23-4-3-9-30-26(23)31-28(36)38/h3-4,9,14-16,18,22H,2,5-8,10-13,17H2,1H3,(H,30,31,38)
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15.8n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Citation and Details
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415364
PNG
(CHEMBL602475)
Show SMILES CN(C)CCOc1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)N2CCc3ccccc3NC2=O)o1
Show InChI InChI=1S/C28H33ClN6O4/c1-33(2)13-14-38-23-16-20(15-21(29)17-23)27-32-31-25(39-27)18-26(36)34-10-8-22(9-11-34)35-12-7-19-5-3-4-6-24(19)30-28(35)37/h3-6,15-17,22H,7-14,18H2,1-2H3,(H,30,37)
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15.8n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Citation and Details
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415359
PNG
(CHEMBL601854)
Show SMILES CN1CCC(CC1)c1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C27H30ClN7O3/c1-33-9-4-17(5-10-33)18-13-19(15-20(28)14-18)26-32-31-23(38-26)16-24(36)34-11-6-21(7-12-34)35-22-3-2-8-29-25(22)30-27(35)37/h2-3,8,13-15,17,21H,4-7,9-12,16H2,1H3,(H,29,30,37)
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19.9n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Citation and Details
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415350
PNG
(CHEMBL601034)
Show SMILES Fc1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C21H18ClFN6O3/c22-13-8-12(9-14(23)10-13)20-27-26-17(32-20)11-18(30)28-6-3-15(4-7-28)29-16-2-1-5-24-19(16)25-21(29)31/h1-2,5,8-10,15H,3-4,6-7,11H2,(H,24,25,31)
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25.1n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Citation and Details
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415366
PNG
(CHEMBL601455)
Show SMILES FC(F)(F)c1cc(cc(c1)C(F)(F)F)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C23H18F6N6O3/c24-22(25,26)13-8-12(9-14(10-13)23(27,28)29)20-33-32-17(38-20)11-18(36)34-6-3-15(4-7-34)35-16-2-1-5-30-19(16)31-21(35)37/h1-2,5,8-10,15H,3-4,6-7,11H2,(H,30,31,37)
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25.1n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Citation and Details
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415348
PNG
(CHEMBL602086)
Show SMILES Cc1cc(C)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C23H24N6O3/c1-14-10-15(2)12-16(11-14)22-27-26-19(32-22)13-20(30)28-8-5-17(6-9-28)29-18-4-3-7-24-21(18)25-23(29)31/h3-4,7,10-12,17H,5-6,8-9,13H2,1-2H3,(H,24,25,31)
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25.1n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Citation and Details
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415358
PNG
(CHEMBL601639)
Show SMILES CN1CCN(CC1)c1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C26H29ClN8O3/c1-32-9-11-33(12-10-32)20-14-17(13-18(27)15-20)25-31-30-22(38-25)16-23(36)34-7-4-19(5-8-34)35-21-3-2-6-28-24(21)29-26(35)37/h2-3,6,13-15,19H,4-5,7-12,16H2,1H3,(H,28,29,37)
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25.1n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Citation and Details
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415349
PNG
(CHEMBL601033)
Show SMILES COc1cc(OC)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C23H24N6O5/c1-32-16-10-14(11-17(12-16)33-2)22-27-26-19(34-22)13-20(30)28-8-5-15(6-9-28)29-18-4-3-7-24-21(18)25-23(29)31/h3-4,7,10-12,15H,5-6,8-9,13H2,1-2H3,(H,24,25,31)
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50.1n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Citation and Details
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415363
PNG
(CHEMBL605579)
Show SMILES CN(C)CCOc1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C25H28ClN7O4/c1-31(2)10-11-36-19-13-16(12-17(26)14-19)24-30-29-21(37-24)15-22(34)32-8-5-18(6-9-32)33-20-4-3-7-27-23(20)28-25(33)35/h3-4,7,12-14,18H,5-6,8-11,15H2,1-2H3,(H,27,28,35)
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50.1n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Citation and Details
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415361
PNG
(CHEMBL592649)
Show SMILES FC(F)CN1CCC(CC1)c1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C28H30ClF2N7O3/c29-20-13-18(17-3-8-36(9-4-17)16-23(30)31)12-19(14-20)27-35-34-24(41-27)15-25(39)37-10-5-21(6-11-37)38-22-2-1-7-32-26(22)33-28(38)40/h1-2,7,12-14,17,21,23H,3-6,8-11,15-16H2,(H,32,33,40)
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79.4n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Citation and Details
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415362
PNG
(CHEMBL601857)
Show SMILES Cc1ncc(-c2cc(Cl)cc(c2)-c2nnc(CC(=O)N3CCC(CC3)n3c4cccnc4[nH]c3=O)o2)n1C
Show InChI InChI=1S/C26H25ClN8O3/c1-15-29-14-21(33(15)2)16-10-17(12-18(27)11-16)25-32-31-22(38-25)13-23(36)34-8-5-19(6-9-34)35-20-4-3-7-28-24(20)30-26(35)37/h3-4,7,10-12,14,19H,5-6,8-9,13H2,1-2H3,(H,28,30,37)
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100n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Citation and Details
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415355
PNG
(CHEMBL600837)
Show SMILES Clc1cc(cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1)N1CCOCC1
Show InChI InChI=1S/C25H26ClN7O4/c26-17-12-16(13-19(14-17)31-8-10-36-11-9-31)24-30-29-21(37-24)15-22(34)32-6-3-18(4-7-32)33-20-2-1-5-27-23(20)28-25(33)35/h1-2,5,12-14,18H,3-4,6-11,15H2,(H,27,28,35)
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126n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Citation and Details
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415365
PNG
(CHEMBL609757)
Show SMILES Cc1ccc(cn1)-c1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C27H24ClN7O3/c1-16-4-5-17(15-30-16)18-11-19(13-20(28)12-18)26-33-32-23(38-26)14-24(36)34-9-6-21(7-10-34)35-22-3-2-8-29-25(22)31-27(35)37/h2-5,8,11-13,15,21H,6-7,9-10,14H2,1H3,(H,29,31,37)
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126n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Citation and Details
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415347
PNG
(CHEMBL604955)
Show SMILES Fc1cc(F)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C21H18F2N6O3/c22-13-8-12(9-14(23)10-13)20-27-26-17(32-20)11-18(30)28-6-3-15(4-7-28)29-16-2-1-5-24-19(16)25-21(29)31/h1-2,5,8-10,15H,3-4,6-7,11H2,(H,24,25,31)
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126n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Citation and Details
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415343
PNG
(CHEMBL600010)
Show SMILES Clc1ccc(Cl)c(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C21H18Cl2N6O3/c22-12-3-4-15(23)14(10-12)20-27-26-17(32-20)11-18(30)28-8-5-13(6-9-28)29-16-2-1-7-24-19(16)25-21(29)31/h1-4,7,10,13H,5-6,8-9,11H2,(H,24,25,31)
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126n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Citation and Details
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415342
PNG
(CHEMBL603098)
Show SMILES Clc1cccc(-c2nnc(CC(=O)N3CCC(CC3)n3c4cccnc4[nH]c3=O)o2)c1Cl
Show InChI InChI=1S/C21H18Cl2N6O3/c22-14-4-1-3-13(18(14)23)20-27-26-16(32-20)11-17(30)28-9-6-12(7-10-28)29-15-5-2-8-24-19(15)25-21(29)31/h1-5,8,12H,6-7,9-11H2,(H,24,25,31)
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158n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Citation and Details
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415338
PNG
(CHEMBL604539)
Show SMILES O=C(Cc1nnc(o1)-c1ccccc1)N1CCC(CC1)n1c2cccnc2[nH]c1=O
Show InChI InChI=1S/C21H20N6O3/c28-18(13-17-24-25-20(30-17)14-5-2-1-3-6-14)26-11-8-15(9-12-26)27-16-7-4-10-22-19(16)23-21(27)29/h1-7,10,15H,8-9,11-13H2,(H,22,23,29)
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200n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Citation and Details
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415357
PNG
(CHEMBL592406)
Show SMILES O=C(Cc1nnc(o1)-c1cc(cc(c1)-c1ccccc1)N1CCOCC1)N1CCC(CC1)n1c2cccnc2[nH]c1=O
Show InChI InChI=1S/C31H31N7O4/c39-28(37-11-8-24(9-12-37)38-26-7-4-10-32-29(26)33-31(38)40)20-27-34-35-30(42-27)23-17-22(21-5-2-1-3-6-21)18-25(19-23)36-13-15-41-16-14-36/h1-7,10,17-19,24H,8-9,11-16,20H2,(H,32,33,40)
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200n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Citation and Details
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415345
PNG
(CHEMBL602492)
Show SMILES Clc1ccc(cc1Cl)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C21H18Cl2N6O3/c22-14-4-3-12(10-15(14)23)20-27-26-17(32-20)11-18(30)28-8-5-13(6-9-28)29-16-2-1-7-24-19(16)25-21(29)31/h1-4,7,10,13H,5-6,8-9,11H2,(H,24,25,31)
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251n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Citation and Details
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415340
PNG
(CHEMBL600620)
Show SMILES Clc1cccc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C21H19ClN6O3/c22-14-4-1-3-13(11-14)20-26-25-17(31-20)12-18(29)27-9-6-15(7-10-27)28-16-5-2-8-23-19(16)24-21(28)30/h1-5,8,11,15H,6-7,9-10,12H2,(H,23,24,30)
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316n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Citation and Details
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415339
PNG
(CHEMBL601657)
Show SMILES Clc1ccccc1-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C21H19ClN6O3/c22-15-5-2-1-4-14(15)20-26-25-17(31-20)12-18(29)27-10-7-13(8-11-27)28-16-6-3-9-23-19(16)24-21(28)30/h1-6,9,13H,7-8,10-12H2,(H,23,24,30)
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501n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Citation and Details
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415344
PNG
(CHEMBL600011)
Show SMILES Clc1cccc(Cl)c1-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C21H18Cl2N6O3/c22-13-3-1-4-14(23)18(13)20-27-26-16(32-20)11-17(30)28-9-6-12(7-10-28)29-15-5-2-8-24-19(15)25-21(29)31/h1-5,8,12H,6-7,9-11H2,(H,24,25,31)
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794n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Citation and Details
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415341
PNG
(CHEMBL600820)
Show SMILES Clc1ccc(cc1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C21H19ClN6O3/c22-14-5-3-13(4-6-14)20-26-25-17(31-20)12-18(29)27-10-7-15(8-11-27)28-16-2-1-9-23-19(16)24-21(28)30/h1-6,9,15H,7-8,10-12H2,(H,23,24,30)
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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 CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Citation and Details
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415337
PNG
(CHEMBL602075)
Show SMILES COc1ccc(cc1CC(=O)N1CCC(CC1)n1c2cccnc2[nH]c1=O)-c1ccccc1
Show InChI InChI=1S/C26H26N4O3/c1-33-23-10-9-19(18-6-3-2-4-7-18)16-20(23)17-24(31)29-14-11-21(12-15-29)30-22-8-5-13-27-25(22)28-26(30)32/h2-10,13,16,21H,11-12,14-15,17H2,1H3,(H,27,28,32)
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2.51E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50297677
PNG
(CHEMBL551829 | N-benzyl-4-(4-(methylsulfonyl)pheny...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(nc(NCc2ccccc2)n1)C(F)(F)F
Show InChI InChI=1S/C19H16F3N3O2S/c1-28(26,27)15-9-7-14(8-10-15)16-11-17(19(20,21)22)25-18(24-16)23-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,23,24,25)
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n/an/a 0.25n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 ...


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50297675
PNG
(CHEMBL551148 | N-(4-fluorobenzyl)-4-(4-(methylsulf...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(nc(NCc2ccc(F)cc2)n1)C(F)(F)F
Show InChI InChI=1S/C19H15F4N3O2S/c1-29(27,28)15-8-4-13(5-9-15)16-10-17(19(21,22)23)26-18(25-16)24-11-12-2-6-14(20)7-3-12/h2-10H,11H2,1H3,(H,24,25,26)
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n/an/a 0.280n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 ...


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50297669
PNG
(CHEMBL561891 | N-cyclohexyl-4-(4-(methylsulfonyl)p...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(nc(NC2CCCCC2)n1)C(F)(F)F
Show InChI InChI=1S/C18H20F3N3O2S/c1-27(25,26)14-9-7-12(8-10-14)15-11-16(18(19,20)21)24-17(23-15)22-13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H,22,23,24)
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n/an/a 0.5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 ...


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50297672
PNG
(CHEMBL549393 | N-butyl-4-(4-(methylsulfonyl)phenyl...)
Show SMILES CCCCNc1nc(cc(n1)C(F)(F)F)-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C16H18F3N3O2S/c1-3-4-9-20-15-21-13(10-14(22-15)16(17,18)19)11-5-7-12(8-6-11)25(2,23)24/h5-8,10H,3-4,9H2,1-2H3,(H,20,21,22)
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n/an/a 1.30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 ...


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50297671
PNG
(4-(2-(butylamino)-6-(trifluoromethyl)pyrimidin-4-y...)
Show SMILES CCCCNc1nc(cc(n1)C(F)(F)F)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C15H17F3N4O2S/c1-2-3-8-20-14-21-12(9-13(22-14)15(16,17)18)10-4-6-11(7-5-10)25(19,23)24/h4-7,9H,2-3,8H2,1H3,(H2,19,23,24)(H,20,21,22)
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n/an/a<1.40n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 ...


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50297670
PNG
(CHEMBL539663 | GW-637185X | N-sec-butyl-4-(4-(meth...)
Show SMILES CCC(C)Nc1nc(cc(n1)C(F)(F)F)-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1/C16H18F3N3O2S/c1-4-10(2)20-15-21-13(9-14(22-15)16(17,18)19)11-5-7-12(8-6-11)25(3,23)24/h5-10H,4H2,1-3H3,(H,20,21,22)
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n/an/a 2n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 ...


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50297668
PNG
(4-(2-(cyclohexylamino)-6-(trifluoromethyl)pyrimidi...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1cc(nc(NC2CCCCC2)n1)C(F)(F)F
Show InChI InChI=1S/C17H19F3N4O2S/c18-17(19,20)15-10-14(11-6-8-13(9-7-11)27(21,25)26)23-16(24-15)22-12-4-2-1-3-5-12/h6-10,12H,1-5H2,(H2,21,25,26)(H,22,23,24)
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n/an/a 2.40n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 ...


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50297664
PNG
(CHEMBL559613 | N-methyl-4-(4-(methylsulfonyl)pheny...)
Show SMILES CN(c1ccc(C)cc1)c1nc(cc(n1)C(F)(F)F)-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C20H18F3N3O2S/c1-13-4-8-15(9-5-13)26(2)19-24-17(12-18(25-19)20(21,22)23)14-6-10-16(11-7-14)29(3,27)28/h4-12H,1-3H3
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n/an/a 3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 ...


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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MMDB
PDB
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))
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))
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
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