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Compile Data Set for Download or QSAR

Found 192 hits with Last Name = 'kwon' 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
Tryptase


(Homo sapiens)
BDBM50156461
PNG
(3-[4-(5-Aminomethyl-2-fluoro-phenyl)-piperidine-1-...)
Show SMILES NCc1ccc(F)c(c1)C1CCN(CC1)C(=O)c1cc(cc(c1)-c1nc(no1)-c1cccs1)C(N)=O
Show InChI InChI=1S/C26H24FN5O3S/c27-21-4-3-15(14-28)10-20(21)16-5-7-32(8-6-16)26(34)19-12-17(23(29)33)11-18(13-19)25-30-24(31-35-25)22-2-1-9-36-22/h1-4,9-13,16H,5-8,14,28H2,(H2,29,33)
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1.30n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human mast cell tryptase beta


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


(Homo sapiens)
BDBM50156460
PNG
(3-[4-(3-Aminomethyl-phenyl)-piperidine-1-carbonyl]...)
Show SMILES NCc1cccc(c1)C1CCN(CC1)C(=O)c1cc(cc(c1)-c1nc(no1)-c1cccs1)C(N)=O
Show InChI InChI=1S/C26H25N5O3S/c27-15-16-3-1-4-18(11-16)17-6-8-31(9-7-17)26(33)21-13-19(23(28)32)12-20(14-21)25-29-24(30-34-25)22-5-2-10-35-22/h1-5,10-14,17H,6-9,15,27H2,(H2,28,32)
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1.5n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human mast cell tryptase beta


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


(Homo sapiens)
BDBM50156457
PNG
(CHEMBL186730 | [4-(5-Aminomethyl-2-fluoro-phenyl)-...)
Show SMILES NCc1ccc(F)c(c1)C1CCN(CC1)C(=O)c1cccc(c1)-c1nc(no1)-c1cccs1
Show InChI InChI=1S/C25H23FN4O2S/c26-21-7-6-16(15-27)13-20(21)17-8-10-30(11-9-17)25(31)19-4-1-3-18(14-19)24-28-23(29-32-24)22-5-2-12-33-22/h1-7,12-14,17H,8-11,15,27H2
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4.30n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human mast cell tryptase beta


Citation and Details
More data for this
Ligand-Target Pair
RXR alpha/PPAR gamma


(Homo sapiens)
BDBM50299277
PNG
(2-Fluoro-4-(1-(1,2,3,4-tetrahydro-1,1,4,4,6-pentam...)
Show SMILES Cc1cc2c(cc1Cc1ccc(C(O)=O)c(F)c1)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C23H27FO2/c1-14-10-18-19(23(4,5)9-8-22(18,2)3)13-16(14)11-15-6-7-17(21(25)26)20(24)12-15/h6-7,10,12-13H,8-9,11H2,1-5H3,(H,25,26)
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12n/an/an/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Displacement of [3H]-9-cis-retinoic acid form human RXRalpha expressed in human Caco2 cells after 16 hrs


Citation and Details
More data for this
Ligand-Target Pair
RXR alpha/PPAR gamma


(Homo sapiens)
BDBM50032675
PNG
(4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaph...)
Show SMILES Cc1cc2c(cc1C(=C)c1ccc(cc1)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)
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21n/an/an/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Displacement of [3H]-9-cis-retinoic acid form human RXRalpha expressed in human Caco2 cells after 16 hrs


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serotonin receptor (2b and 2c)


(Homo sapiens (human))
BDBM50325662
PNG
(CHEMBL1224034 | N-cyclohexyl-8-fluoro-3,3a,4,9b-te...)
Show SMILES Fc1ccc2SCC3CON(C3c2c1)C(=O)NC1CCCCC1
Show InChI InChI=1/C17H21FN2O2S/c18-12-6-7-15-14(8-12)16-11(10-23-15)9-22-20(16)17(21)19-13-4-2-1-3-5-13/h6-8,11,13,16H,1-5,9-10H2,(H,19,21)
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42n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT2B receptor


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


(Homo sapiens)
BDBM50156459
PNG
(3-[4-(5-Aminomethyl-2-fluoro-phenyl)-piperidine-1-...)
Show SMILES CCOC(=O)c1cc(cc(c1)-c1nc(no1)-c1cccs1)C(=O)N1CCC(CC1)c1cc(CN)ccc1F
Show InChI InChI=1S/C28H27FN4O4S/c1-2-36-28(35)21-14-19(26-31-25(32-37-26)24-4-3-11-38-24)13-20(15-21)27(34)33-9-7-18(8-10-33)22-12-17(16-30)5-6-23(22)29/h3-6,11-15,18H,2,7-10,16,30H2,1H3
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59n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human mast cell tryptase beta


Citation and Details
More data for this
Ligand-Target Pair
RXR alpha/PPAR gamma


(Homo sapiens)
BDBM50299279
PNG
(4-(1-(1,2,3,4-Tetrahydro-1,1,4,4,6-pentamethylnaph...)
Show SMILES Cc1cc2c(cc1Cc1ccc(C(O)=O)c(c1)[N+]([O-])=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C23H27NO4/c1-14-10-18-19(23(4,5)9-8-22(18,2)3)13-16(14)11-15-6-7-17(21(25)26)20(12-15)24(27)28/h6-7,10,12-13H,8-9,11H2,1-5H3,(H,25,26)
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81n/an/an/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Displacement of [3H]-9-cis-retinoic acid form human RXRalpha expressed in human Caco2 cells after 16 hrs


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


(Homo sapiens)
BDBM50156458
PNG
(3-[4-(5-Aminomethyl-2-fluoro-phenyl)-piperidine-1-...)
Show SMILES NCc1ccc(F)c(c1)C1CCN(CC1)C(=O)c1cc(cc(c1)-c1nc(no1)-c1cccs1)C(O)=O
Show InChI InChI=1S/C26H23FN4O4S/c27-21-4-3-15(14-28)10-20(21)16-5-7-31(8-6-16)25(32)18-11-17(12-19(13-18)26(33)34)24-29-23(30-35-24)22-2-1-9-36-22/h1-4,9-13,16H,5-8,14,28H2,(H,33,34)
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88n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human mast cell tryptase beta


Citation and Details
More data for this
Ligand-Target Pair
RXR alpha/PPAR gamma


(Homo sapiens)
BDBM50299278
PNG
(3-Fluoro-4-(1-(1,2,3,4-tetrahydro-1,1,4,4,6-pentam...)
Show SMILES Cc1cc2c(cc1Cc1ccc(cc1F)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C23H27FO2/c1-14-10-18-19(23(4,5)9-8-22(18,2)3)12-17(14)11-15-6-7-16(21(25)26)13-20(15)24/h6-7,10,12-13H,8-9,11H2,1-5H3,(H,25,26)
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161n/an/an/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Displacement of [3H]-9-cis-retinoic acid form human RXRalpha expressed in human Caco2 cells after 16 hrs


Citation and Details
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (human))
BDBM50325659
PNG
(8-fluoro-N-phenyl-3,3a,4,9b-tetrahydro-1H-thiochro...)
Show SMILES Fc1ccc2SCC3CON(C3c2c1)C(=O)Nc1ccccc1
Show InChI InChI=1/C17H15FN2O2S/c18-12-6-7-15-14(8-12)16-11(10-23-15)9-22-20(16)17(21)19-13-4-2-1-3-5-13/h1-8,11,16H,9-10H2,(H,19,21)
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223n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT2B receptor


Citation and Details
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (human))
BDBM50325661
PNG
(8-fluoro-N-propyl-3,3a,4,9b-tetrahydro-1H-thiochro...)
Show SMILES CCCNC(=O)N1OCC2CSc3ccc(F)cc3C12
Show InChI InChI=1/C14H17FN2O2S/c1-2-5-16-14(18)17-13-9(7-19-17)8-20-12-4-3-10(15)6-11(12)13/h3-4,6,9,13H,2,5,7-8H2,1H3,(H,16,18)
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384n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT2B receptor


Citation and Details
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (human))
BDBM50325663
PNG
(CHEMBL1224035 | N-butyl-8-fluoro-3,3a,4,9b-tetrahy...)
Show SMILES CCCCNC(=O)N1OCC2CSc3ccc(F)cc3C12
Show InChI InChI=1/C15H19FN2O2S/c1-2-3-6-17-15(19)18-14-10(8-20-18)9-21-13-5-4-11(16)7-12(13)14/h4-5,7,10,14H,2-3,6,8-9H2,1H3,(H,17,19)
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489n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT2B receptor


Citation and Details
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (human))
BDBM50325660
PNG
(8-fluoro-N-isopropyl-3,3a,4,9b-tetrahydro-1H-thioc...)
Show SMILES CC(C)NC(=O)N1OCC2CSc3ccc(F)cc3C12
Show InChI InChI=1/C14H17FN2O2S/c1-8(2)16-14(18)17-13-9(6-19-17)7-20-12-4-3-10(15)5-11(12)13/h3-5,8-9,13H,6-7H2,1-2H3,(H,16,18)
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569n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT2B receptor


Citation and Details
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (human))
BDBM50325664
PNG
(CHEMBL1224036 | N-phenyl-3,3a,4,9b-tetrahydro-1H-c...)
Show SMILES O=C(Nc1ccccc1)N1OCC2COc3ccccc3C12
Show InChI InChI=1/C17H16N2O3/c20-17(18-13-6-2-1-3-7-13)19-16-12(11-22-19)10-21-15-9-5-4-8-14(15)16/h1-9,12,16H,10-11H2,(H,18,20)
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1.61E+3n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT2B receptor


Citation and Details
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (human))
BDBM50325667
PNG
(CHEMBL1224103 | N-cyclohexyl-3,3a,4,9b-tetrahydro-...)
Show SMILES O=C(NC1CCCCC1)N1OCC2COc3ccccc3C12
Show InChI InChI=1/C17H22N2O3/c20-17(18-13-6-2-1-3-7-13)19-16-12(11-22-19)10-21-15-9-5-4-8-14(15)16/h4-5,8-9,12-13,16H,1-3,6-7,10-11H2,(H,18,20)
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1.77E+3n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT2B receptor


Citation and Details
More data for this
Ligand-Target Pair
Aminopeptidase N


(Homo sapiens)
BDBM50157325
PNG
(CHEMBL182879 | N-Hydroxy-2-(naphthalen-2-ylsulfany...)
Show SMILES ONC(=O)CSc1ccc2ccccc2c1
Show InChI InChI=1S/C12H11NO2S/c14-12(13-15)8-16-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,15H,8H2,(H,13,14)
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3.50E+3n/an/an/an/an/an/an/an/a



Sejong University

Curated by ChEMBL


Assay Description
Binding affinity towards aminopeptidase N


Citation and Details
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (human))
BDBM50325670
PNG
(CHEMBL1224106 | N-o-tolyl-3,3a,4,9b-tetrahydro-1H-...)
Show SMILES Cc1ccccc1NC(=O)N1OCC2COc3ccccc3C12
Show InChI InChI=1/C18H18N2O3/c1-12-6-2-4-8-15(12)19-18(21)20-17-13(11-23-20)10-22-16-9-5-3-7-14(16)17/h2-9,13,17H,10-11H2,1H3,(H,19,21)
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4.00E+3n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT2B receptor


Citation and Details
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50325659
PNG
(8-fluoro-N-phenyl-3,3a,4,9b-tetrahydro-1H-thiochro...)
Show SMILES Fc1ccc2SCC3CON(C3c2c1)C(=O)Nc1ccccc1
Show InChI InChI=1/C17H15FN2O2S/c18-12-6-7-15-14(8-12)16-11(10-23-15)9-22-20(16)17(21)19-13-4-2-1-3-5-13/h1-8,11,16H,9-10H2,(H,19,21)
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5.17E+3n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]Mesulergine from human 5HT2C receptor


Citation and Details
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (human))
BDBM50325666
PNG
(CHEMBL1224102 | N-propyl-3,3a,4,9b-tetrahydro-1H-c...)
Show SMILES CCCNC(=O)N1OCC2COc3ccccc3C12
Show InChI InChI=1/C14H18N2O3/c1-2-7-15-14(17)16-13-10(9-19-16)8-18-12-6-4-3-5-11(12)13/h3-6,10,13H,2,7-9H2,1H3,(H,15,17)
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6.60E+3n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT2B receptor


Citation and Details
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM53072
PNG
((5Z)-3-allyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene...)
Show SMILES CCN1\C(Sc2ccccc12)=C1\SC(=S)N(CC=C)C1=O
Show InChI InChI=1S/C15H14N2OS3/c1-3-9-17-13(18)12(21-15(17)19)14-16(4-2)10-7-5-6-8-11(10)20-14/h3,5-8H,1,4,9H2,2H3/b14-12-
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9.00E+3n/an/an/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Time dependent inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate at 3 to 100 uM up to ...


Citation and Details
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM50391431
PNG
(CHEMBL2146517)
Show SMILES COC(=O)[C@@]1(C)CCCc2c1ccc1-c3occ(C)c3C(=O)C(=O)c21 |r|
Show InChI InChI=1/C20H18O5/c1-10-9-25-18-12-6-7-13-11(15(12)17(22)16(21)14(10)18)5-4-8-20(13,2)19(23)24-3/h6-7,9H,4-5,8H2,1-3H3/t20-/s2
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9.70E+3n/an/an/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Time dependent inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate at 3 to 100 uM up to ...


Citation and Details
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2A (5-HT2A)


(Homo sapiens (human))
BDBM50325664
PNG
(CHEMBL1224036 | N-phenyl-3,3a,4,9b-tetrahydro-1H-c...)
Show SMILES O=C(Nc1ccccc1)N1OCC2COc3ccccc3C12
Show InChI InChI=1/C17H16N2O3/c20-17(18-13-6-2-1-3-7-13)19-16-12(11-22-19)10-21-15-9-5-4-8-14(15)16/h1-9,12,16H,10-11H2,(H,18,20)
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>1.00E+4n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]Ketanserin from human 5HT2A receptor


Citation and Details
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50325663
PNG
(CHEMBL1224035 | N-butyl-8-fluoro-3,3a,4,9b-tetrahy...)
Show SMILES CCCCNC(=O)N1OCC2CSc3ccc(F)cc3C12
Show InChI InChI=1/C15H19FN2O2S/c1-2-3-6-17-15(19)18-14-10(8-20-18)9-21-13-5-4-11(16)7-12(13)14/h4-5,7,10,14H,2-3,6,8-9H2,1H3,(H,17,19)
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>1.00E+4n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]Mesulergine from human 5HT2C receptor


Citation and Details
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50325662
PNG
(CHEMBL1224034 | N-cyclohexyl-8-fluoro-3,3a,4,9b-te...)
Show SMILES Fc1ccc2SCC3CON(C3c2c1)C(=O)NC1CCCCC1
Show InChI InChI=1/C17H21FN2O2S/c18-12-6-7-15-14(8-12)16-11(10-23-15)9-22-20(16)17(21)19-13-4-2-1-3-5-13/h6-8,11,13,16H,1-5,9-10H2,(H,19,21)
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>1.00E+4n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]Mesulergine from human 5HT2C receptor


Citation and Details
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2A (5-HT2A)


(Homo sapiens (human))
BDBM50325662
PNG
(CHEMBL1224034 | N-cyclohexyl-8-fluoro-3,3a,4,9b-te...)
Show SMILES Fc1ccc2SCC3CON(C3c2c1)C(=O)NC1CCCCC1
Show InChI InChI=1/C17H21FN2O2S/c18-12-6-7-15-14(8-12)16-11(10-23-15)9-22-20(16)17(21)19-13-4-2-1-3-5-13/h6-8,11,13,16H,1-5,9-10H2,(H,19,21)
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>1.00E+4n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]Ketanserin from human 5HT2A receptor


Citation and Details
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50325661
PNG
(8-fluoro-N-propyl-3,3a,4,9b-tetrahydro-1H-thiochro...)
Show SMILES CCCNC(=O)N1OCC2CSc3ccc(F)cc3C12
Show InChI InChI=1/C14H17FN2O2S/c1-2-5-16-14(18)17-13-9(7-19-17)8-20-12-4-3-10(15)6-11(12)13/h3-4,6,9,13H,2,5,7-8H2,1H3,(H,16,18)
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>1.00E+4n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]Mesulergine from human 5HT2C receptor


Citation and Details
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2A (5-HT2A)


(Homo sapiens (human))
BDBM50325661
PNG
(8-fluoro-N-propyl-3,3a,4,9b-tetrahydro-1H-thiochro...)
Show SMILES CCCNC(=O)N1OCC2CSc3ccc(F)cc3C12
Show InChI InChI=1/C14H17FN2O2S/c1-2-5-16-14(18)17-13-9(7-19-17)8-20-12-4-3-10(15)6-11(12)13/h3-4,6,9,13H,2,5,7-8H2,1H3,(H,16,18)
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>1.00E+4n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]Ketanserin from human 5HT2A receptor


Citation and Details
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50325660
PNG
(8-fluoro-N-isopropyl-3,3a,4,9b-tetrahydro-1H-thioc...)
Show SMILES CC(C)NC(=O)N1OCC2CSc3ccc(F)cc3C12
Show InChI InChI=1/C14H17FN2O2S/c1-8(2)16-14(18)17-13-9(6-19-17)7-20-12-4-3-10(15)5-11(12)13/h3-5,8-9,13H,6-7H2,1-2H3,(H,16,18)
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>1.00E+4n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]Mesulergine from human 5HT2C receptor


Citation and Details
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2A (5-HT2A)


(Homo sapiens (human))
BDBM50325660
PNG
(8-fluoro-N-isopropyl-3,3a,4,9b-tetrahydro-1H-thioc...)
Show SMILES CC(C)NC(=O)N1OCC2CSc3ccc(F)cc3C12
Show InChI InChI=1/C14H17FN2O2S/c1-8(2)16-14(18)17-13-9(6-19-17)7-20-12-4-3-10(15)5-11(12)13/h3-5,8-9,13H,6-7H2,1-2H3,(H,16,18)
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>1.00E+4n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]Ketanserin from human 5HT2A receptor


Citation and Details
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2A (5-HT2A)


(Homo sapiens (human))
BDBM50325659
PNG
(8-fluoro-N-phenyl-3,3a,4,9b-tetrahydro-1H-thiochro...)
Show SMILES Fc1ccc2SCC3CON(C3c2c1)C(=O)Nc1ccccc1
Show InChI InChI=1/C17H15FN2O2S/c18-12-6-7-15-14(8-12)16-11(10-23-15)9-22-20(16)17(21)19-13-4-2-1-3-5-13/h1-8,11,16H,9-10H2,(H,19,21)
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>1.00E+4n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]Ketanserin from human 5HT2A receptor


Citation and Details
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2A (5-HT2A)


(Homo sapiens (human))
BDBM50325663
PNG
(CHEMBL1224035 | N-butyl-8-fluoro-3,3a,4,9b-tetrahy...)
Show SMILES CCCCNC(=O)N1OCC2CSc3ccc(F)cc3C12
Show InChI InChI=1/C15H19FN2O2S/c1-2-3-6-17-15(19)18-14-10(8-20-18)9-21-13-5-4-11(16)7-12(13)14/h4-5,7,10,14H,2-3,6,8-9H2,1H3,(H,17,19)
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>1.00E+4n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]Ketanserin from human 5HT2A receptor


Citation and Details
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50325662
PNG
(CHEMBL1224034 | N-cyclohexyl-8-fluoro-3,3a,4,9b-te...)
Show SMILES Fc1ccc2SCC3CON(C3c2c1)C(=O)NC1CCCCC1
Show InChI InChI=1/C17H21FN2O2S/c18-12-6-7-15-14(8-12)16-11(10-23-15)9-22-20(16)17(21)19-13-4-2-1-3-5-13/h6-8,11,13,16H,1-5,9-10H2,(H,19,21)
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>1.00E+4n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]Citalopram from human SERT


Citation and Details
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50325662
PNG
(CHEMBL1224034 | N-cyclohexyl-8-fluoro-3,3a,4,9b-te...)
Show SMILES Fc1ccc2SCC3CON(C3c2c1)C(=O)NC1CCCCC1
Show InChI InChI=1/C17H21FN2O2S/c18-12-6-7-15-14(8-12)16-11(10-23-15)9-22-20(16)17(21)19-13-4-2-1-3-5-13/h6-8,11,13,16H,1-5,9-10H2,(H,19,21)
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>1.00E+4n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]Nisoxetine from human NET


Citation and Details
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50325662
PNG
(CHEMBL1224034 | N-cyclohexyl-8-fluoro-3,3a,4,9b-te...)
Show SMILES Fc1ccc2SCC3CON(C3c2c1)C(=O)NC1CCCCC1
Show InChI InChI=1/C17H21FN2O2S/c18-12-6-7-15-14(8-12)16-11(10-23-15)9-22-20(16)17(21)19-13-4-2-1-3-5-13/h6-8,11,13,16H,1-5,9-10H2,(H,19,21)
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>1.00E+4n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN-3542 from human DAT


Citation and Details
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50325670
PNG
(CHEMBL1224106 | N-o-tolyl-3,3a,4,9b-tetrahydro-1H-...)
Show SMILES Cc1ccccc1NC(=O)N1OCC2COc3ccccc3C12
Show InChI InChI=1/C18H18N2O3/c1-12-6-2-4-8-15(12)19-18(21)20-17-13(11-23-20)10-22-16-9-5-3-7-14(16)17/h2-9,13,17H,10-11H2,1H3,(H,19,21)
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>1.00E+4n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]Mesulergine from human 5HT2C receptor


Citation and Details
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50325664
PNG
(CHEMBL1224036 | N-phenyl-3,3a,4,9b-tetrahydro-1H-c...)
Show SMILES O=C(Nc1ccccc1)N1OCC2COc3ccccc3C12
Show InChI InChI=1/C17H16N2O3/c20-17(18-13-6-2-1-3-7-13)19-16-12(11-22-19)10-21-15-9-5-4-8-14(15)16/h1-9,12,16H,10-11H2,(H,18,20)
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>1.00E+4n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]Mesulergine from human 5HT2C receptor


Citation and Details
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2A (5-HT2A)


(Homo sapiens (human))
BDBM50325665
PNG
(CHEMBL1224101 | N-isopropyl-3,3a,4,9b-tetrahydro-1...)
Show SMILES CC(C)NC(=O)N1OCC2COc3ccccc3C12
Show InChI InChI=1/C14H18N2O3/c1-9(2)15-14(17)16-13-10(8-19-16)7-18-12-6-4-3-5-11(12)13/h3-6,9-10,13H,7-8H2,1-2H3,(H,15,17)
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>1.00E+4n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]Ketanserin from human 5HT2A receptor


Citation and Details
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (human))
BDBM50325665
PNG
(CHEMBL1224101 | N-isopropyl-3,3a,4,9b-tetrahydro-1...)
Show SMILES CC(C)NC(=O)N1OCC2COc3ccccc3C12
Show InChI InChI=1/C14H18N2O3/c1-9(2)15-14(17)16-13-10(8-19-16)7-18-12-6-4-3-5-11(12)13/h3-6,9-10,13H,7-8H2,1-2H3,(H,15,17)
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>1.00E+4n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT2B receptor


Citation and Details
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50325665
PNG
(CHEMBL1224101 | N-isopropyl-3,3a,4,9b-tetrahydro-1...)
Show SMILES CC(C)NC(=O)N1OCC2COc3ccccc3C12
Show InChI InChI=1/C14H18N2O3/c1-9(2)15-14(17)16-13-10(8-19-16)7-18-12-6-4-3-5-11(12)13/h3-6,9-10,13H,7-8H2,1-2H3,(H,15,17)
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>1.00E+4n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]Mesulergine from human 5HT2C receptor


Citation and Details
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2A (5-HT2A)


(Homo sapiens (human))
BDBM50325666
PNG
(CHEMBL1224102 | N-propyl-3,3a,4,9b-tetrahydro-1H-c...)
Show SMILES CCCNC(=O)N1OCC2COc3ccccc3C12
Show InChI InChI=1/C14H18N2O3/c1-2-7-15-14(17)16-13-10(9-19-16)8-18-12-6-4-3-5-11(12)13/h3-6,10,13H,2,7-9H2,1H3,(H,15,17)
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>1.00E+4n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]Ketanserin from human 5HT2A receptor


Citation and Details
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50325666
PNG
(CHEMBL1224102 | N-propyl-3,3a,4,9b-tetrahydro-1H-c...)
Show SMILES CCCNC(=O)N1OCC2COc3ccccc3C12
Show InChI InChI=1/C14H18N2O3/c1-2-7-15-14(17)16-13-10(9-19-16)8-18-12-6-4-3-5-11(12)13/h3-6,10,13H,2,7-9H2,1H3,(H,15,17)
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>1.00E+4n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]Mesulergine from human 5HT2C receptor


Citation and Details
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2A (5-HT2A)


(Homo sapiens (human))
BDBM50325667
PNG
(CHEMBL1224103 | N-cyclohexyl-3,3a,4,9b-tetrahydro-...)
Show SMILES O=C(NC1CCCCC1)N1OCC2COc3ccccc3C12
Show InChI InChI=1/C17H22N2O3/c20-17(18-13-6-2-1-3-7-13)19-16-12(11-22-19)10-21-15-9-5-4-8-14(15)16/h4-5,8-9,12-13,16H,1-3,6-7,10-11H2,(H,18,20)
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>1.00E+4n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]Ketanserin from human 5HT2A receptor


Citation and Details
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50325667
PNG
(CHEMBL1224103 | N-cyclohexyl-3,3a,4,9b-tetrahydro-...)
Show SMILES O=C(NC1CCCCC1)N1OCC2COc3ccccc3C12
Show InChI InChI=1/C17H22N2O3/c20-17(18-13-6-2-1-3-7-13)19-16-12(11-22-19)10-21-15-9-5-4-8-14(15)16/h4-5,8-9,12-13,16H,1-3,6-7,10-11H2,(H,18,20)
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>1.00E+4n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]Mesulergine from human 5HT2C receptor


Citation and Details
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2A (5-HT2A)


(Homo sapiens (human))
BDBM50325668
PNG
(CHEMBL1224104 | N-tert-butyl-3,3a,4,9b-tetrahydro-...)
Show SMILES CC(C)(C)NC(=O)N1OCC2COc3ccccc3C12
Show InChI InChI=1/C15H20N2O3/c1-15(2,3)16-14(18)17-13-10(9-20-17)8-19-12-7-5-4-6-11(12)13/h4-7,10,13H,8-9H2,1-3H3,(H,16,18)
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>1.00E+4n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]Ketanserin from human 5HT2A receptor


Citation and Details
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (human))
BDBM50325668
PNG
(CHEMBL1224104 | N-tert-butyl-3,3a,4,9b-tetrahydro-...)
Show SMILES CC(C)(C)NC(=O)N1OCC2COc3ccccc3C12
Show InChI InChI=1/C15H20N2O3/c1-15(2,3)16-14(18)17-13-10(9-20-17)8-19-12-7-5-4-6-11(12)13/h4-7,10,13H,8-9H2,1-3H3,(H,16,18)
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>1.00E+4n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT2B receptor


Citation and Details
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50325668
PNG
(CHEMBL1224104 | N-tert-butyl-3,3a,4,9b-tetrahydro-...)
Show SMILES CC(C)(C)NC(=O)N1OCC2COc3ccccc3C12
Show InChI InChI=1/C15H20N2O3/c1-15(2,3)16-14(18)17-13-10(9-20-17)8-19-12-7-5-4-6-11(12)13/h4-7,10,13H,8-9H2,1-3H3,(H,16,18)
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>1.00E+4n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]Mesulergine from human 5HT2C receptor


Citation and Details
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2A (5-HT2A)


(Homo sapiens (human))
BDBM50325669
PNG
(CHEMBL1224105 | N-butyl-3,3a,4,9b-tetrahydro-1H-ch...)
Show SMILES CCCCNC(=O)N1OCC2COc3ccccc3C12
Show InChI InChI=1/C15H20N2O3/c1-2-3-8-16-15(18)17-14-11(10-20-17)9-19-13-7-5-4-6-12(13)14/h4-7,11,14H,2-3,8-10H2,1H3,(H,16,18)
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>1.00E+4n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]Ketanserin from human 5HT2A receptor


Citation and Details
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (human))
BDBM50325669
PNG
(CHEMBL1224105 | N-butyl-3,3a,4,9b-tetrahydro-1H-ch...)
Show SMILES CCCCNC(=O)N1OCC2COc3ccccc3C12
Show InChI InChI=1/C15H20N2O3/c1-2-3-8-16-15(18)17-14-11(10-20-17)9-19-13-7-5-4-6-12(13)14/h4-7,11,14H,2-3,8-10H2,1H3,(H,16,18)
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>1.00E+4n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT2B receptor


Citation and Details
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50325669
PNG
(CHEMBL1224105 | N-butyl-3,3a,4,9b-tetrahydro-1H-ch...)
Show SMILES CCCCNC(=O)N1OCC2COc3ccccc3C12
Show InChI InChI=1/C15H20N2O3/c1-2-3-8-16-15(18)17-14-11(10-20-17)9-19-13-7-5-4-6-12(13)14/h4-7,11,14H,2-3,8-10H2,1H3,(H,16,18)
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>1.00E+4n/an/an/an/an/an/an/an/a



CSIRO Molecular and Health Technologies

Curated by ChEMBL


Assay Description
Displacement of [3H]Mesulergine from human 5HT2C receptor


Citation and Details
More data for this
Ligand-Target Pair
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