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Compile Data Set for Download or QSAR

Found 6033 hits with Last Name = 'wilson' and Initial = 'k'   
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
Adenosine deaminase


(Homo sapiens (Human))
BDBM50407749
PNG
(CHEMBL2112110)
Show SMILES OC[C@@H]1O[C@@H](C[C@H]1O)n1cnc2[C@H](O)CCC=Nc12 |c:17|
Show InChI InChI=1S/C12H17N3O4/c16-5-9-8(18)4-10(19-9)15-6-14-11-7(17)2-1-3-13-12(11)15/h3,6-10,16-18H,1-2,4-5H2/t7-,8-,9+,10+/m1/s1
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0.00250n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity towards Adenosine deaminase


J Med Chem 39: 277-84 (1996)


Article DOI: 10.1021/jm9505674
BindingDB Entry DOI: 10.7270/Q2ZS2X6V
More data for this
Ligand-Target Pair
Adenosine deaminase


(Homo sapiens (Human))
BDBM50369126
PNG
(CONFORMYCIN)
Show SMILES OC[C@@H]1OC([C@@H](O)[C@H]1O)n1cnc2[C@H](O)CCC=Nc12 |r,c:18|
Show InChI InChI=1S/C12H17N3O5/c16-4-7-9(18)10(19)12(20-7)15-5-14-8-6(17)2-1-3-13-11(8)15/h3,5-7,9-10,12,16-19H,1-2,4H2/t6-,7+,9+,10+,12?/m1/s1
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0.0100n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity towards Adenosine deaminase


J Med Chem 39: 277-84 (1996)


Article DOI: 10.1021/jm9505674
BindingDB Entry DOI: 10.7270/Q2ZS2X6V
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM29568
PNG
(CHEMBL2 | PRAZOSIN | PRAZOSIN HYDROCHLORIDE | [3H]...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
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0.0300n/an/an/an/an/an/an/an/a



Duke University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 272: 134-42 (1995)


BindingDB Entry DOI: 10.7270/Q2ZC81CG
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)
BDBM50292333
PNG
(CHEMBL505374 | zaragozic acid C)
Show SMILES C[C@H](CCCc1ccccc1)\C=C\CCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCC[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C40H50O14/c1-25(15-12-20-28-16-6-4-7-17-28)14-10-11-22-31(42)52-33-32(43)38(53-34(35(44)45)39(50,36(46)47)40(33,54-38)37(48)49)23-13-21-30(51-27(3)41)26(2)24-29-18-8-5-9-19-29/h4-10,14,16-19,25-26,30,32-34,43,50H,11-13,15,20-24H2,1-3H3,(H,44,45)(H,46,47)(H,48,49)/b14-10+/t25-,26+,30+,32+,33+,34+,38-,39+,40-/m0/s1
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0.0450n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat squalene synthase


J Nat Prod 59: 52-54 (1996)


Article DOI: 10.1021/np960003i
BindingDB Entry DOI: 10.7270/Q2Q52PND
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM29568
PNG
(CHEMBL2 | PRAZOSIN | PRAZOSIN HYDROCHLORIDE | [3H]...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
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0.0700n/an/an/an/an/an/an/an/a



Duke University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 272: 134-42 (1995)


BindingDB Entry DOI: 10.7270/Q2ZC81CG
More data for this
Ligand-Target Pair
Alpha-1B adrenergic receptor


(HAMSTER)
BDBM29568
PNG
(CHEMBL2 | PRAZOSIN | PRAZOSIN HYDROCHLORIDE | [3H]...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
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0.120n/an/an/an/an/an/an/an/a



Duke University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 272: 134-42 (1995)


BindingDB Entry DOI: 10.7270/Q2ZC81CG
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM29568
PNG
(CHEMBL2 | PRAZOSIN | PRAZOSIN HYDROCHLORIDE | [3H]...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
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0.120n/an/an/an/an/an/an/an/a



Duke University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 272: 134-42 (1995)


BindingDB Entry DOI: 10.7270/Q2ZC81CG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50205787
PNG
((E)-5-fluoro-2-(2-(5-(2-fluorophenylsulfonyl)pyrid...)
Show SMILES Oc1cc(F)ccc1\C=C\c1ccc(cn1)S(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C19H13F2NO3S/c20-14-7-5-13(18(23)11-14)6-8-15-9-10-16(12-22-15)26(24,25)19-4-2-1-3-17(19)21/h1-12,23H/b8-6+
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0.190n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 2643-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.098
BindingDB Entry DOI: 10.7270/Q2F47PZH
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM29568
PNG
(CHEMBL2 | PRAZOSIN | PRAZOSIN HYDROCHLORIDE | [3H]...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
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0.310n/an/an/an/an/an/an/an/a



Duke University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 272: 134-42 (1995)


BindingDB Entry DOI: 10.7270/Q2ZC81CG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50169842
PNG
(1-(2,4-difluorophenethyl)-4-fluoro-4-(4-fluorophen...)
Show SMILES Fc1ccc(cc1)S(=O)(=O)C1(F)CCN(CCc2ccc(F)cc2F)CC1
Show InChI InChI=1S/C19H19F4NO2S/c20-15-3-5-17(6-4-15)27(25,26)19(23)8-11-24(12-9-19)10-7-14-1-2-16(21)13-18(14)22/h1-6,13H,7-12H2
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0.390n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 2643-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.098
BindingDB Entry DOI: 10.7270/Q2F47PZH
More data for this
Ligand-Target Pair
Solute carrier family 22 member 1


(BOVINE)
BDBM29568
PNG
(CHEMBL2 | PRAZOSIN | PRAZOSIN HYDROCHLORIDE | [3H]...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
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0.5n/an/an/an/an/an/an/an/a



Duke University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 272: 134-42 (1995)


BindingDB Entry DOI: 10.7270/Q2ZC81CG
More data for this
Ligand-Target Pair
Solute carrier family 22 member 1


(BOVINE)
BDBM81444
PNG
(CAS_185453 | NSC_185453 | WB 4101 | WB-4101)
Show SMILES COc1cccc(OC)c1OCCNCC1Oc2ccccc2OC1c1ccccc1
Show InChI InChI=1S/C25H27NO5/c1-27-21-13-8-14-22(28-2)25(21)29-16-15-26-17-23-24(18-9-4-3-5-10-18)31-20-12-7-6-11-19(20)30-23/h3-14,23-24,26H,15-17H2,1-2H3
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0.630n/an/an/an/an/an/an/an/a



Duke University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 272: 134-42 (1995)


BindingDB Entry DOI: 10.7270/Q2ZC81CG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50205790
PNG
((E)-2-(2,4-difluorostyryl)-5-(phenylsulfinyl)pyrid...)
Show SMILES Fc1ccc(\C=C\c2ccc(cn2)S(=O)c2ccccc2)c(F)c1
Show InChI InChI=1S/C19H13F2NOS/c20-15-8-6-14(19(21)12-15)7-9-16-10-11-18(13-22-16)24(23)17-4-2-1-3-5-17/h1-13H/b9-7+
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0.700n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 2643-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.098
BindingDB Entry DOI: 10.7270/Q2F47PZH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50205790
PNG
((E)-2-(2,4-difluorostyryl)-5-(phenylsulfinyl)pyrid...)
Show SMILES Fc1ccc(\C=C\c2ccc(cn2)S(=O)c2ccccc2)c(F)c1
Show InChI InChI=1S/C19H13F2NOS/c20-15-8-6-14(19(21)12-15)7-9-16-10-11-18(13-22-16)24(23)17-4-2-1-3-5-17/h1-13H/b9-7+
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0.700n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 2643-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.098
BindingDB Entry DOI: 10.7270/Q2F47PZH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50371214
PNG
(CHEMBL1162962)
Show SMILES Fc1ccc(\C=C\c2ccc(cn2)S(=O)(=O)c2ccccc2)c(F)c1
Show InChI InChI=1S/C19H13F2NO2S/c20-15-8-6-14(19(21)12-15)7-9-16-10-11-18(13-22-16)25(23,24)17-4-2-1-3-5-17/h1-13H/b9-7+
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0.860n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 2643-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.098
BindingDB Entry DOI: 10.7270/Q2F47PZH
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM81444
PNG
(CAS_185453 | NSC_185453 | WB 4101 | WB-4101)
Show SMILES COc1cccc(OC)c1OCCNCC1Oc2ccccc2OC1c1ccccc1
Show InChI InChI=1S/C25H27NO5/c1-27-21-13-8-14-22(28-2)25(21)29-16-15-26-17-23-24(18-9-4-3-5-10-18)31-20-12-7-6-11-19(20)30-23/h3-14,23-24,26H,15-17H2,1-2H3
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1.25n/an/an/an/an/an/an/an/a



Duke University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 272: 134-42 (1995)


BindingDB Entry DOI: 10.7270/Q2ZC81CG
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM81444
PNG
(CAS_185453 | NSC_185453 | WB 4101 | WB-4101)
Show SMILES COc1cccc(OC)c1OCCNCC1Oc2ccccc2OC1c1ccccc1
Show InChI InChI=1S/C25H27NO5/c1-27-21-13-8-14-22(28-2)25(21)29-16-15-26-17-23-24(18-9-4-3-5-10-18)31-20-12-7-6-11-19(20)30-23/h3-14,23-24,26H,15-17H2,1-2H3
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1.25n/an/an/an/an/an/an/an/a



Duke University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 272: 134-42 (1995)


BindingDB Entry DOI: 10.7270/Q2ZC81CG
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM81444
PNG
(CAS_185453 | NSC_185453 | WB 4101 | WB-4101)
Show SMILES COc1cccc(OC)c1OCCNCC1Oc2ccccc2OC1c1ccccc1
Show InChI InChI=1S/C25H27NO5/c1-27-21-13-8-14-22(28-2)25(21)29-16-15-26-17-23-24(18-9-4-3-5-10-18)31-20-12-7-6-11-19(20)30-23/h3-14,23-24,26H,15-17H2,1-2H3
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1.25n/an/an/an/an/an/an/an/a



Duke University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 272: 134-42 (1995)


BindingDB Entry DOI: 10.7270/Q2ZC81CG
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50173700
PNG
(3-Phenyl-5-(2-pyridin-4-yl-pyrimidin-4-yl)-pyridaz...)
Show SMILES c1ccc(cc1)-c1cc(cnn1)-c1ccnc(n1)-c1ccncc1
Show InChI InChI=1S/C19H13N5/c1-2-4-14(5-3-1)18-12-16(13-22-24-18)17-8-11-21-19(23-17)15-6-9-20-10-7-15/h1-13H
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1.30n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric-acid A receptor alpha1-beta3-gamma2 expressed in mouse fibroblast ...


J Med Chem 48: 6004-11 (2005)


Article DOI: 10.1021/jm050249x
BindingDB Entry DOI: 10.7270/Q26H4GZH
More data for this
Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50173700
PNG
(3-Phenyl-5-(2-pyridin-4-yl-pyrimidin-4-yl)-pyridaz...)
Show SMILES c1ccc(cc1)-c1cc(cnn1)-c1ccnc(n1)-c1ccncc1
Show InChI InChI=1S/C19H13N5/c1-2-4-14(5-3-1)18-12-16(13-22-24-18)17-8-11-21-19(23-17)15-6-9-20-10-7-15/h1-13H
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1.60n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric-acid A receptor alpha5-beta3-gamma2 expressed in mouse fibroblast ...


J Med Chem 48: 6004-11 (2005)


Article DOI: 10.1021/jm050249x
BindingDB Entry DOI: 10.7270/Q26H4GZH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50205801
PNG
((E)-2-(2-chloro-4-fluorostyryl)-5-(2-fluorophenyls...)
Show SMILES Fc1ccc(\C=C\c2ccc(cn2)S(=O)(=O)c2ccccc2F)c(Cl)c1
Show InChI InChI=1S/C19H12ClF2NO2S/c20-17-11-14(21)7-5-13(17)6-8-15-9-10-16(12-23-15)26(24,25)19-4-2-1-3-18(19)22/h1-12H/b8-6+
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1.80n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 2643-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.098
BindingDB Entry DOI: 10.7270/Q2F47PZH
More data for this
Ligand-Target Pair
Solute carrier family 22 member 1


(BOVINE)
BDBM50033312
PNG
(Benzyl-(6-chloro-2-imidazol-1-yl-quinazolin-4-yl)-...)
Show SMILES Clc1ccc2nc(nc(NCc3ccccc3)c2c1)-n1ccnc1
Show InChI InChI=1S/C18H14ClN5/c19-14-6-7-16-15(10-14)17(21-11-13-4-2-1-3-5-13)23-18(22-16)24-9-8-20-12-24/h1-10,12H,11H2,(H,21,22,23)
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1.99n/an/an/an/an/an/an/an/a



Duke University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 272: 134-42 (1995)


BindingDB Entry DOI: 10.7270/Q2ZC81CG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50205798
PNG
((E)-2-(2-fluorostyryl)-5-(2-fluorophenylsulfonyl)p...)
Show SMILES Fc1ccccc1\C=C\c1ccc(cn1)S(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C19H13F2NO2S/c20-17-6-2-1-5-14(17)9-10-15-11-12-16(13-22-15)25(23,24)19-8-4-3-7-18(19)21/h1-13H/b10-9+
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2.60n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 2643-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.098
BindingDB Entry DOI: 10.7270/Q2F47PZH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50205793
PNG
((E)-2-(2,4-difluorostyryl)-5-(2-fluorophenylsulfon...)
Show SMILES Fc1ccc(\C=C\c2ccc(cn2)S(=O)(=O)c2ccccc2F)c(F)c1
Show InChI InChI=1S/C19H12F3NO2S/c20-14-7-5-13(18(22)11-14)6-8-15-9-10-16(12-23-15)26(24,25)19-4-2-1-3-17(19)21/h1-12H/b8-6+
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2.60n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 2643-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.098
BindingDB Entry DOI: 10.7270/Q2F47PZH
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-3/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50173700
PNG
(3-Phenyl-5-(2-pyridin-4-yl-pyrimidin-4-yl)-pyridaz...)
Show SMILES c1ccc(cc1)-c1cc(cnn1)-c1ccnc(n1)-c1ccncc1
Show InChI InChI=1S/C19H13N5/c1-2-4-14(5-3-1)18-12-16(13-22-24-18)17-8-11-21-19(23-17)15-6-9-20-10-7-15/h1-13H
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3.10n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric-acid A receptor alpha3-beta3-gamma2 expressed in mouse fibroblast ...


J Med Chem 48: 6004-11 (2005)


Article DOI: 10.1021/jm050249x
BindingDB Entry DOI: 10.7270/Q26H4GZH
More data for this
Ligand-Target Pair
Alpha-1B adrenergic receptor


(HAMSTER)
BDBM50033111
PNG
(1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-((tetra...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1
Show InChI InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)
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3.16n/an/an/an/an/an/an/an/a



Duke University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 272: 134-42 (1995)


BindingDB Entry DOI: 10.7270/Q2ZC81CG
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50033312
PNG
(Benzyl-(6-chloro-2-imidazol-1-yl-quinazolin-4-yl)-...)
Show SMILES Clc1ccc2nc(nc(NCc3ccccc3)c2c1)-n1ccnc1
Show InChI InChI=1S/C18H14ClN5/c19-14-6-7-16-15(10-14)17(21-11-13-4-2-1-3-5-13)23-18(22-16)24-9-8-20-12-24/h1-10,12H,11H2,(H,21,22,23)
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3.16n/an/an/an/an/an/an/an/a



Duke University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 272: 134-42 (1995)


BindingDB Entry DOI: 10.7270/Q2ZC81CG
More data for this
Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50173674
PNG
(3-[6-(2-Fluoro-phenyl)-pyridazin-4-yl]-benzonitril...)
Show SMILES Fc1ccccc1-c1cc(cnn1)-c1cccc(c1)C#N
Show InChI InChI=1S/C17H10FN3/c18-16-7-2-1-6-15(16)17-9-14(11-20-21-17)13-5-3-4-12(8-13)10-19/h1-9,11H
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3.40n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric-acid A receptor alpha5-beta3-gamma2 expressed in mouse fibroblast ...


J Med Chem 48: 6004-11 (2005)


Article DOI: 10.1021/jm050249x
BindingDB Entry DOI: 10.7270/Q26H4GZH
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50173681
PNG
(CHEMBL197883 | [5-(3-Bromo-phenyl)-pyridazin-3-yl]...)
Show SMILES CCNc1cc(cnn1)-c1cccc(Br)c1
Show InChI InChI=1S/C12H12BrN3/c1-2-14-12-7-10(8-15-16-12)9-4-3-5-11(13)6-9/h3-8H,2H2,1H3,(H,14,16)
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3.5n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric-acid A receptor alpha1-beta3-gamma2 expressed in mouse fibroblast ...


J Med Chem 48: 6004-11 (2005)


Article DOI: 10.1021/jm050249x
BindingDB Entry DOI: 10.7270/Q26H4GZH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50205783
PNG
((E)-2-(2,4-difluorostyryl)-5-(2-fluorophenylsulfin...)
Show SMILES Fc1ccc(\C=C\c2ccc(cn2)S(=O)c2ccccc2F)c(F)c1
Show InChI InChI=1S/C19H12F3NOS/c20-14-7-5-13(18(22)11-14)6-8-15-9-10-16(12-23-15)25(24)19-4-2-1-3-17(19)21/h1-12H/b8-6+
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3.5n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 2643-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.098
BindingDB Entry DOI: 10.7270/Q2F47PZH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50205799
PNG
((E)-2-(2-(5-(2-fluorophenylsulfonyl)pyridin-2-yl)v...)
Show SMILES Oc1ccccc1\C=C\c1ccc(cn1)S(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C19H14FNO3S/c20-17-6-2-4-8-19(17)25(23,24)16-12-11-15(21-13-16)10-9-14-5-1-3-7-18(14)22/h1-13,22H/b10-9+
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3.60n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 2643-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.098
BindingDB Entry DOI: 10.7270/Q2F47PZH
More data for this
Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50173681
PNG
(CHEMBL197883 | [5-(3-Bromo-phenyl)-pyridazin-3-yl]...)
Show SMILES CCNc1cc(cnn1)-c1cccc(Br)c1
Show InChI InChI=1S/C12H12BrN3/c1-2-14-12-7-10(8-15-16-12)9-4-3-5-11(13)6-9/h3-8H,2H2,1H3,(H,14,16)
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3.80n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric-acid A receptor alpha5-beta3-gamma2 expressed in mouse fibroblast ...


J Med Chem 48: 6004-11 (2005)


Article DOI: 10.1021/jm050249x
BindingDB Entry DOI: 10.7270/Q26H4GZH
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50033111
PNG
(1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-((tetra...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1
Show InChI InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)
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3.98n/an/an/an/an/an/an/an/a



Duke University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 272: 134-42 (1995)


BindingDB Entry DOI: 10.7270/Q2ZC81CG
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50033111
PNG
(1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-((tetra...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1
Show InChI InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)
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3.98n/an/an/an/an/an/an/an/a



Duke University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 272: 134-42 (1995)


BindingDB Entry DOI: 10.7270/Q2ZC81CG
More data for this
Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50173695
PNG
(3-[6-(3-Fluoro-phenyl)-pyridazin-4-yl]-benzonitril...)
Show SMILES Fc1cccc(c1)-c1cc(cnn1)-c1cccc(c1)C#N
Show InChI InChI=1S/C17H10FN3/c18-16-6-2-5-14(8-16)17-9-15(11-20-21-17)13-4-1-3-12(7-13)10-19/h1-9,11H
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4n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric-acid A receptor alpha5-beta3-gamma2 expressed in mouse fibroblast ...


J Med Chem 48: 6004-11 (2005)


Article DOI: 10.1021/jm050249x
BindingDB Entry DOI: 10.7270/Q26H4GZH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50205784
PNG
((E)-2-(4-fluorostyryl)-5-(2-fluorophenylsulfinyl)p...)
Show SMILES Fc1ccc(\C=C\c2ccc(cn2)S(=O)c2ccccc2F)cc1
Show InChI InChI=1S/C19H13F2NOS/c20-15-8-5-14(6-9-15)7-10-16-11-12-17(13-22-16)24(23)19-4-2-1-3-18(19)21/h1-13H/b10-7+
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4.60n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 2643-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.098
BindingDB Entry DOI: 10.7270/Q2F47PZH
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50033111
PNG
(1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-((tetra...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1
Show InChI InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)
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5.01n/an/an/an/an/an/an/an/a



Duke University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 272: 134-42 (1995)


BindingDB Entry DOI: 10.7270/Q2ZC81CG
More data for this
Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50173691
PNG
(3-(6-Phenyl-pyridazin-4-yl)-benzonitrile | CHEMBL1...)
Show SMILES N#Cc1cccc(c1)-c1cnnc(c1)-c1ccccc1
Show InChI InChI=1S/C17H11N3/c18-11-13-5-4-8-15(9-13)16-10-17(20-19-12-16)14-6-2-1-3-7-14/h1-10,12H
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5.20n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric-acid A receptor alpha5-beta3-gamma2 expressed in mouse fibroblast ...


J Med Chem 48: 6004-11 (2005)


Article DOI: 10.1021/jm050249x
BindingDB Entry DOI: 10.7270/Q26H4GZH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50205791
PNG
((E)-2-(4-fluorostyryl)-5-(2-fluorophenylsulfonyl)p...)
Show SMILES Fc1ccc(\C=C\c2ccc(cn2)S(=O)(=O)c2ccccc2F)cc1
Show InChI InChI=1S/C19H13F2NO2S/c20-15-8-5-14(6-9-15)7-10-16-11-12-17(13-22-16)25(23,24)19-4-2-1-3-18(19)21/h1-13H/b10-7+
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5.40n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 2643-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.098
BindingDB Entry DOI: 10.7270/Q2F47PZH
More data for this
Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50173683
PNG
(5-(3-Bromo-phenyl)-3-ethoxy-pyridazine | CHEMBL196...)
Show SMILES CCOc1cc(cnn1)-c1cccc(Br)c1
Show InChI InChI=1S/C12H11BrN2O/c1-2-16-12-7-10(8-14-15-12)9-4-3-5-11(13)6-9/h3-8H,2H2,1H3
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5.70n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric-acid A receptor alpha5-beta3-gamma2 expressed in mouse fibroblast ...


J Med Chem 48: 6004-11 (2005)


Article DOI: 10.1021/jm050249x
BindingDB Entry DOI: 10.7270/Q26H4GZH
More data for this
Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50173689
PNG
(3-(6-Benzylamino-pyridazin-4-yl)-benzonitrile | CH...)
Show SMILES N#Cc1cccc(c1)-c1cnnc(NCc2ccccc2)c1
Show InChI InChI=1S/C18H14N4/c19-11-15-7-4-8-16(9-15)17-10-18(22-21-13-17)20-12-14-5-2-1-3-6-14/h1-10,13H,12H2,(H,20,22)
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6.10n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric-acid A receptor alpha5-beta3-gamma2 expressed in mouse fibroblast ...


J Med Chem 48: 6004-11 (2005)


Article DOI: 10.1021/jm050249x
BindingDB Entry DOI: 10.7270/Q26H4GZH
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50173691
PNG
(3-(6-Phenyl-pyridazin-4-yl)-benzonitrile | CHEMBL1...)
Show SMILES N#Cc1cccc(c1)-c1cnnc(c1)-c1ccccc1
Show InChI InChI=1S/C17H11N3/c18-11-13-5-4-8-15(9-13)16-10-17(20-19-12-16)14-6-2-1-3-7-14/h1-10,12H
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7n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric-acid A receptor alpha1-beta3-gamma2 expressed in mouse fibroblast ...


J Med Chem 48: 6004-11 (2005)


Article DOI: 10.1021/jm050249x
BindingDB Entry DOI: 10.7270/Q26H4GZH
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-3/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50173695
PNG
(3-[6-(3-Fluoro-phenyl)-pyridazin-4-yl]-benzonitril...)
Show SMILES Fc1cccc(c1)-c1cc(cnn1)-c1cccc(c1)C#N
Show InChI InChI=1S/C17H10FN3/c18-16-6-2-5-14(8-16)17-9-15(11-20-21-17)13-4-1-3-12(7-13)10-19/h1-9,11H
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7.20n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric-acid A receptor alpha3-beta3-gamma2 expressed in mouse fibroblast ...


J Med Chem 48: 6004-11 (2005)


Article DOI: 10.1021/jm050249x
BindingDB Entry DOI: 10.7270/Q26H4GZH
More data for this
Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50173698
PNG
(CHEMBL372340 | [5-(3-Bromo-phenyl)-pyridazin-3-yl]...)
Show SMILES CC(C)Nc1cc(cnn1)-c1cccc(Br)c1
Show InChI InChI=1S/C13H14BrN3/c1-9(2)16-13-7-11(8-15-17-13)10-4-3-5-12(14)6-10/h3-9H,1-2H3,(H,16,17)
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7.20n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric-acid A receptor alpha5-beta3-gamma2 expressed in mouse fibroblast ...


J Med Chem 48: 6004-11 (2005)


Article DOI: 10.1021/jm050249x
BindingDB Entry DOI: 10.7270/Q26H4GZH
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50173698
PNG
(CHEMBL372340 | [5-(3-Bromo-phenyl)-pyridazin-3-yl]...)
Show SMILES CC(C)Nc1cc(cnn1)-c1cccc(Br)c1
Show InChI InChI=1S/C13H14BrN3/c1-9(2)16-13-7-11(8-15-17-13)10-4-3-5-12(14)6-10/h3-9H,1-2H3,(H,16,17)
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7.30n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric-acid A receptor alpha1-beta3-gamma2 expressed in mouse fibroblast ...


J Med Chem 48: 6004-11 (2005)


Article DOI: 10.1021/jm050249x
BindingDB Entry DOI: 10.7270/Q26H4GZH
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-3/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50173681
PNG
(CHEMBL197883 | [5-(3-Bromo-phenyl)-pyridazin-3-yl]...)
Show SMILES CCNc1cc(cnn1)-c1cccc(Br)c1
Show InChI InChI=1S/C12H12BrN3/c1-2-14-12-7-10(8-15-16-12)9-4-3-5-11(13)6-9/h3-8H,2H2,1H3,(H,14,16)
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7.30n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric-acid A receptor alpha3-beta3-gamma2 expressed in mouse fibroblast ...


J Med Chem 48: 6004-11 (2005)


Article DOI: 10.1021/jm050249x
BindingDB Entry DOI: 10.7270/Q26H4GZH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50205786
PNG
((E)-2-(4-fluorostyryl)-5-(phenylsulfonyl)pyridine ...)
Show SMILES Fc1ccc(\C=C\c2ccc(cn2)S(=O)(=O)c2ccccc2)cc1
Show InChI InChI=1S/C19H14FNO2S/c20-16-9-6-15(7-10-16)8-11-17-12-13-19(14-21-17)24(22,23)18-4-2-1-3-5-18/h1-14H/b11-8+
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7.40n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 2643-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.098
BindingDB Entry DOI: 10.7270/Q2F47PZH
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50173675
PNG
(5-(3-Bromo-phenyl)-3-phenyl-pyridazine | CHEMBL197...)
Show SMILES Brc1cccc(c1)-c1cnnc(c1)-c1ccccc1
Show InChI InChI=1S/C16H11BrN2/c17-15-8-4-7-13(9-15)14-10-16(19-18-11-14)12-5-2-1-3-6-12/h1-11H
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7.5n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric-acid A receptor alpha1-beta3-gamma2 expressed in mouse fibroblast ...


J Med Chem 48: 6004-11 (2005)


Article DOI: 10.1021/jm050249x
BindingDB Entry DOI: 10.7270/Q26H4GZH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50205788
PNG
((E)-2-(4-fluorostyryl)-5-(phenylsulfinyl)pyridine ...)
Show SMILES Fc1ccc(\C=C\c2ccc(cn2)S(=O)c2ccccc2)cc1
Show InChI InChI=1S/C19H14FNOS/c20-16-9-6-15(7-10-16)8-11-17-12-13-19(14-21-17)23(22)18-4-2-1-3-5-18/h1-14H/b11-8+
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7.70n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 2643-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.098
BindingDB Entry DOI: 10.7270/Q2F47PZH
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-3/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50173674
PNG
(3-[6-(2-Fluoro-phenyl)-pyridazin-4-yl]-benzonitril...)
Show SMILES Fc1ccccc1-c1cc(cnn1)-c1cccc(c1)C#N
Show InChI InChI=1S/C17H10FN3/c18-16-7-2-1-6-15(16)17-9-14(11-20-21-17)13-5-3-4-12(8-13)10-19/h1-9,11H
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7.90n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric-acid A receptor alpha3-beta3-gamma2 expressed in mouse fibroblast ...


J Med Chem 48: 6004-11 (2005)


Article DOI: 10.1021/jm050249x
BindingDB Entry DOI: 10.7270/Q26H4GZH
More data for this
Ligand-Target Pair
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