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Compile Data Set for Download or QSAR

Found 558 hits with Last Name = 'wermuth' and Initial = 'cg'   
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
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50133923
PNG
(4-Cyano-1-methoxy-naphthalene-2-carboxylic acid (1...)
Show SMILES CCCCN1CCCC1CNC(=O)c1cc(C#N)c2ccccc2c1OC
Show InChI InChI=1S/C22H27N3O2/c1-3-4-11-25-12-7-8-17(25)15-24-22(26)20-13-16(14-23)18-9-5-6-10-19(18)21(20)27-2/h5-6,9-10,13,17H,3-4,7-8,11-12,15H2,1-2H3,(H,24,26)
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0.110n/an/an/an/an/an/an/an/a



Prestwick Chemical Inc.

Curated by ChEMBL


Assay Description
Binding affinity against Dopamine receptor D3


J Med Chem 47: 1303-14 (2004)


Article DOI: 10.1021/jm030480f
BindingDB Entry DOI: 10.7270/Q2FN16X5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50001885
PNG
((risperidone)3-{2-[4-(6-Fluoro-benzo[d]isoxazol-3-...)
Show SMILES Cc1nc2CCCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12
Show InChI InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
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0.160n/an/an/an/an/an/an/an/a



Prestwick Chemical Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards human serotonin 5-hydroxytryptamine 2A receptor


J Med Chem 47: 1303-14 (2004)


Article DOI: 10.1021/jm030480f
BindingDB Entry DOI: 10.7270/Q2FN16X5
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50453799
PNG
(NIGULDIPINE | Niguldipine)
Show SMILES COC(=O)C1=C(C)NC(C)=C([C@H]1c1cccc(c1)[N+]([O-])=O)C(=O)OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1 |r,c:4,9|
Show InChI InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,37H,11,18-23H2,1-3H3/t33-/m0/s1
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0.160n/an/an/an/an/an/an/an/a



Prestwick Chemical Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards recombinant human alpha-1A adrenergic receptor


J Med Chem 47: 1303-14 (2004)


Article DOI: 10.1021/jm030480f
BindingDB Entry DOI: 10.7270/Q2FN16X5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50048803
PNG
(5-(2-(4-(benzo[d]isothiazol-3-yl)piperazin-1-yl)et...)
Show SMILES Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12
Show InChI InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)
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0.300n/an/an/an/an/an/an/an/a



Prestwick Chemical Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards human serotonin 5-hydroxytryptamine 2A receptor


J Med Chem 47: 1303-14 (2004)


Article DOI: 10.1021/jm030480f
BindingDB Entry DOI: 10.7270/Q2FN16X5
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50132057
PNG
(CHEMBL1180430 | CHEMBL126128 | N-{4-[4-(2-Methoxy-...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)\C=C\c2ccccc2)CC1
Show InChI InChI=1S/C24H31N3O2/c1-29-23-12-6-5-11-22(23)27-19-17-26(18-20-27)16-8-7-15-25-24(28)14-13-21-9-3-2-4-10-21/h2-6,9-14H,7-8,15-20H2,1H3,(H,25,28)/b14-13+
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0.330n/an/an/an/an/an/an/an/a



Johann Wolfgang Goethe-Universität

Curated by ChEMBL


Assay Description
Binding affinity for human dopamine receptor D3 by displacing [125I]-iodosulpiride expressed in CHO cells


J Med Chem 46: 3883-99 (2003)


Article DOI: 10.1021/jm030836n
BindingDB Entry DOI: 10.7270/Q23F4P18
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50140762
PNG
(4-((S)-3,4-Difluoro-phenyl)-2-methoxymethyl-6-oxo-...)
Show SMILES COCC1=C([C@@H](C(C(=O)NCCCN2CCC(CC2)c2ccccn2)C(=O)N1)c1ccc(F)c(F)c1)C(=O)OC |t:3|
Show InChI InChI=1S/C29H34F2N4O5/c1-39-17-23-25(29(38)40-2)24(19-7-8-20(30)21(31)16-19)26(28(37)34-23)27(36)33-12-5-13-35-14-9-18(10-15-35)22-6-3-4-11-32-22/h3-4,6-8,11,16,18,24,26H,5,9-10,12-15,17H2,1-2H3,(H,33,36)(H,34,37)/t24-,26?/m0/s1
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0.360n/an/an/an/an/an/an/an/a



Prestwick Chemical Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards recombinant human alpha-1A adrenergic receptor


J Med Chem 47: 1303-14 (2004)


Article DOI: 10.1021/jm030480f
BindingDB Entry DOI: 10.7270/Q2FN16X5
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50132040
PNG
(3-(4-Methoxy-phenyl)-N-{4-[4-(2-methoxy-phenyl)-pi...)
Show SMILES COc1ccc(\C=C\C(=O)NCCCCN2CCN(CC2)c2ccccc2OC)cc1
Show InChI InChI=1S/C25H33N3O3/c1-30-22-12-9-21(10-13-22)11-14-25(29)26-15-5-6-16-27-17-19-28(20-18-27)23-7-3-4-8-24(23)31-2/h3-4,7-14H,5-6,15-20H2,1-2H3,(H,26,29)/b14-11+
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0.380n/an/an/an/an/an/an/an/a



Johann Wolfgang Goethe-Universität

Curated by ChEMBL


Assay Description
Binding affinity for human dopamine receptor D3 by displacing [125I]-iodosulpiride expressed in CHO cells


J Med Chem 46: 3883-99 (2003)


Article DOI: 10.1021/jm030836n
BindingDB Entry DOI: 10.7270/Q23F4P18
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50077001
PNG
(1-Benzyl-4-(3-methyl-4-phenyl-pyrazol-1-yl)-piperi...)
Show SMILES Cc1nn(cc1-c1ccccc1)C1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C22H25N3/c1-18-22(20-10-6-3-7-11-20)17-25(23-18)21-12-14-24(15-13-21)16-19-8-4-2-5-9-19/h2-11,17,21H,12-16H2,1H3
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0.390n/an/an/an/an/an/an/an/a



Johann Wolfgang Goethe-Universität

Curated by ChEMBL


Assay Description
Binding affinity of compound towards human Dopamine receptor D4 by displacing [125I]-iodosulpiride expressed in CHO cells


J Med Chem 46: 3883-99 (2003)


Article DOI: 10.1021/jm030836n
BindingDB Entry DOI: 10.7270/Q23F4P18
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50132031
PNG
(3-(4-Bromo-phenyl)-N-{4-[4-(2-methoxy-phenyl)-pipe...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)\C=C\c2ccc(Br)cc2)CC1
Show InChI InChI=1S/C24H30BrN3O2/c1-30-23-7-3-2-6-22(23)28-18-16-27(17-19-28)15-5-4-14-26-24(29)13-10-20-8-11-21(25)12-9-20/h2-3,6-13H,4-5,14-19H2,1H3,(H,26,29)/b13-10+
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0.430n/an/an/an/an/an/an/an/a



Johann Wolfgang Goethe-Universität

Curated by ChEMBL


Assay Description
Binding affinity for human dopamine receptor D3 by displacing [125I]-iodosulpiride expressed in CHO cells


J Med Chem 46: 3883-99 (2003)


Article DOI: 10.1021/jm030836n
BindingDB Entry DOI: 10.7270/Q23F4P18
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50132047
PNG
(3-(4-Chloro-phenyl)-N-{4-[4-(2-methoxy-phenyl)-pip...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)\C=C\c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C24H30ClN3O2/c1-30-23-7-3-2-6-22(23)28-18-16-27(17-19-28)15-5-4-14-26-24(29)13-10-20-8-11-21(25)12-9-20/h2-3,6-13H,4-5,14-19H2,1H3,(H,26,29)/b13-10+
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0.440n/an/an/an/an/an/an/an/a



Johann Wolfgang Goethe-Universität

Curated by ChEMBL


Assay Description
Binding affinity for human dopamine receptor D3 by displacing [125I]-iodosulpiride expressed in CHO cells


J Med Chem 46: 3883-99 (2003)


Article DOI: 10.1021/jm030836n
BindingDB Entry DOI: 10.7270/Q23F4P18
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50132059
PNG
(3-(4-Cyano-phenyl)-N-{4-[4-(2-methoxy-phenyl)-pipe...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)\C=C\c2ccc(cc2)C#N)CC1
Show InChI InChI=1S/C25H30N4O2/c1-31-24-7-3-2-6-23(24)29-18-16-28(17-19-29)15-5-4-14-27-25(30)13-12-21-8-10-22(20-26)11-9-21/h2-3,6-13H,4-5,14-19H2,1H3,(H,27,30)/b13-12+
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0.460n/an/an/an/an/an/an/an/a



Johann Wolfgang Goethe-Universität

Curated by ChEMBL


Assay Description
Binding affinity for human dopamine receptor D3 by displacing [125I]-iodosulpiride expressed in CHO cells


J Med Chem 46: 3883-99 (2003)


Article DOI: 10.1021/jm030836n
BindingDB Entry DOI: 10.7270/Q23F4P18
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50132060
PNG
(3-(3-Chloro-phenyl)-N-{4-[4-(2-methoxy-phenyl)-pip...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)\C=C\c2cccc(Cl)c2)CC1
Show InChI InChI=1S/C24H30ClN3O2/c1-30-23-10-3-2-9-22(23)28-17-15-27(16-18-28)14-5-4-13-26-24(29)12-11-20-7-6-8-21(25)19-20/h2-3,6-12,19H,4-5,13-18H2,1H3,(H,26,29)/b12-11+
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0.460n/an/an/an/an/an/an/an/a



Johann Wolfgang Goethe-Universität

Curated by ChEMBL


Assay Description
Binding affinity for human dopamine receptor D3 by displacing [125I]-iodosulpiride expressed in CHO cells


J Med Chem 46: 3883-99 (2003)


Article DOI: 10.1021/jm030836n
BindingDB Entry DOI: 10.7270/Q23F4P18
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50007182
PNG
(4-Chloro-N-{4-[4-(2-methoxy-phenyl)-piperazin-1-yl...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C22H28ClN3O2/c1-28-21-7-3-2-6-20(21)26-16-14-25(15-17-26)13-5-4-12-24-22(27)18-8-10-19(23)11-9-18/h2-3,6-11H,4-5,12-17H2,1H3,(H,24,27)
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0.5n/an/an/an/an/an/an/an/a



Johann Wolfgang Goethe-Universität

Curated by ChEMBL


Assay Description
Binding affinity for human dopamine receptor D3 by displacing [125I]-iodosulpiride expressed in CHO cells


J Med Chem 46: 3883-99 (2003)


Article DOI: 10.1021/jm030836n
BindingDB Entry DOI: 10.7270/Q23F4P18
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50132012
PNG
((E)-3-(4-Iodo-phenyl)-N-{4-[4-(2-methoxy-phenyl)-p...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)\C=C\c2ccc(I)cc2)CC1
Show InChI InChI=1S/C24H30IN3O2/c1-30-23-7-3-2-6-22(23)28-18-16-27(17-19-28)15-5-4-14-26-24(29)13-10-20-8-11-21(25)12-9-20/h2-3,6-13H,4-5,14-19H2,1H3,(H,26,29)/b13-10+
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0.5n/an/an/an/an/an/an/an/a



Johann Wolfgang Goethe-Universität

Curated by ChEMBL


Assay Description
Binding affinity for human dopamine receptor D3 by displacing [125I]-iodosulpiride expressed in CHO cells


J Med Chem 46: 3883-99 (2003)


Article DOI: 10.1021/jm030836n
BindingDB Entry DOI: 10.7270/Q23F4P18
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50132013
PNG
(CHEMBL341542 | N-{4-[4-(2-Methoxy-phenyl)-piperazi...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)\C=C\c2cccnc2)CC1
Show InChI InChI=1S/C23H30N4O2/c1-29-22-9-3-2-8-21(22)27-17-15-26(16-18-27)14-5-4-13-25-23(28)11-10-20-7-6-12-24-19-20/h2-3,6-12,19H,4-5,13-18H2,1H3,(H,25,28)/b11-10+
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0.5n/an/an/an/an/an/an/an/a



Johann Wolfgang Goethe-Universität

Curated by ChEMBL


Assay Description
Binding affinity for human dopamine receptor D3 by displacing [125I]-iodosulpiride expressed in CHO cells


J Med Chem 46: 3883-99 (2003)


Article DOI: 10.1021/jm030836n
BindingDB Entry DOI: 10.7270/Q23F4P18
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50132027
PNG
(3-(2-Chloro-phenyl)-N-{4-[4-(2-methoxy-phenyl)-pip...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)\C=C\c2ccccc2Cl)CC1
Show InChI InChI=1S/C24H30ClN3O2/c1-30-23-11-5-4-10-22(23)28-18-16-27(17-19-28)15-7-6-14-26-24(29)13-12-20-8-2-3-9-21(20)25/h2-5,8-13H,6-7,14-19H2,1H3,(H,26,29)/b13-12+
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0.520n/an/an/an/an/an/an/an/a



Johann Wolfgang Goethe-Universität

Curated by ChEMBL


Assay Description
Binding affinity for human dopamine receptor D3 by displacing [125I]-iodosulpiride expressed in CHO cells


J Med Chem 46: 3883-99 (2003)


Article DOI: 10.1021/jm030836n
BindingDB Entry DOI: 10.7270/Q23F4P18
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50132076
PNG
(3-Benzo[1,3]dioxol-4-yl-N-{4-[4-(2-methoxy-phenyl)...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)\C=C\c2cccc3OCOc23)CC1
Show InChI InChI=1S/C25H31N3O4/c1-30-22-9-3-2-8-21(22)28-17-15-27(16-18-28)14-5-4-13-26-24(29)12-11-20-7-6-10-23-25(20)32-19-31-23/h2-3,6-12H,4-5,13-19H2,1H3,(H,26,29)/b12-11+
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0.550n/an/an/an/an/an/an/an/a



Johann Wolfgang Goethe-Universität

Curated by ChEMBL


Assay Description
Binding affinity for human dopamine receptor D3 by displacing [125I]-iodosulpiride expressed in CHO cells


J Med Chem 46: 3883-99 (2003)


Article DOI: 10.1021/jm030836n
BindingDB Entry DOI: 10.7270/Q23F4P18
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50132019
PNG
(3-(2-Methoxy-phenyl)-N-{4-[4-(2-methoxy-phenyl)-pi...)
Show SMILES COc1ccccc1\C=C\C(=O)NCCCCN1CCN(CC1)c1ccccc1OC
Show InChI InChI=1S/C25H33N3O3/c1-30-23-11-5-3-9-21(23)13-14-25(29)26-15-7-8-16-27-17-19-28(20-18-27)22-10-4-6-12-24(22)31-2/h3-6,9-14H,7-8,15-20H2,1-2H3,(H,26,29)/b14-13+
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0.560n/an/an/an/an/an/an/an/a



Johann Wolfgang Goethe-Universität

Curated by ChEMBL


Assay Description
Binding affinity for human dopamine receptor D3 by displacing [125I]-iodosulpiride expressed in CHO cells


J Med Chem 46: 3883-99 (2003)


Article DOI: 10.1021/jm030836n
BindingDB Entry DOI: 10.7270/Q23F4P18
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50132070
PNG
(CHEMBL338552 | N-{4-[4-(2-Methoxy-phenyl)-piperazi...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)\C=C\c2cccs2)CC1
Show InChI InChI=1S/C22H29N3O2S/c1-27-21-9-3-2-8-20(21)25-16-14-24(15-17-25)13-5-4-12-23-22(26)11-10-19-7-6-18-28-19/h2-3,6-11,18H,4-5,12-17H2,1H3,(H,23,26)/b11-10+
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0.590n/an/an/an/an/an/an/an/a



Johann Wolfgang Goethe-Universität

Curated by ChEMBL


Assay Description
Binding affinity for human dopamine receptor D3 by displacing [125I]-iodosulpiride expressed in CHO cells


J Med Chem 46: 3883-99 (2003)


Article DOI: 10.1021/jm030836n
BindingDB Entry DOI: 10.7270/Q23F4P18
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50132055
PNG
(3-Furan-2-yl-N-{4-[4-(2-methoxy-phenyl)-piperazin-...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)\C=C\c2ccco2)CC1
Show InChI InChI=1S/C22H29N3O3/c1-27-21-9-3-2-8-20(21)25-16-14-24(15-17-25)13-5-4-12-23-22(26)11-10-19-7-6-18-28-19/h2-3,6-11,18H,4-5,12-17H2,1H3,(H,23,26)/b11-10+
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0.600n/an/an/an/an/an/an/an/a



Johann Wolfgang Goethe-Universität

Curated by ChEMBL


Assay Description
Binding affinity for human dopamine receptor D3 by displacing [125I]-iodosulpiride expressed in CHO cells


J Med Chem 46: 3883-99 (2003)


Article DOI: 10.1021/jm030836n
BindingDB Entry DOI: 10.7270/Q23F4P18
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50449636
PNG
(BRL-43694 | GRANISETRON | Kytril | LY-278584 | San...)
Show SMILES [H][C@]12CCC[C@]([H])(C[C@H](C1)NC(=O)c1nn(C)c3ccccc13)N2C |r,TLB:24:23:8.9.7:2.4.3|
Show InChI InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t12-,13-,14+
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0.600n/an/an/an/an/an/an/an/a



Universit£ Louis Pasteur

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity for 5-hydroxytryptamine 3 receptor by measuring displacement [3H]GR-65630 in rat cerebral cortex


J Med Chem 41: 311-7 (1998)


Article DOI: 10.1021/jm9705418
BindingDB Entry DOI: 10.7270/Q2N29XMV
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50132039
PNG
(CHEMBL126280 | N-{4-[4-(2-Methoxy-phenyl)-piperazi...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)\C=C\c2ccsc2)CC1
Show InChI InChI=1S/C22H29N3O2S/c1-27-21-7-3-2-6-20(21)25-15-13-24(14-16-25)12-5-4-11-23-22(26)9-8-19-10-17-28-18-19/h2-3,6-10,17-18H,4-5,11-16H2,1H3,(H,23,26)/b9-8+
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0.640n/an/an/an/an/an/an/an/a



Johann Wolfgang Goethe-Universität

Curated by ChEMBL


Assay Description
Binding affinity for human dopamine receptor D3 by displacing [125I]-iodosulpiride expressed in CHO cells


J Med Chem 46: 3883-99 (2003)


Article DOI: 10.1021/jm030836n
BindingDB Entry DOI: 10.7270/Q23F4P18
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50132050
PNG
(CHEMBL126749 | N-{4-[4-(2-Methoxy-phenyl)-piperazi...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)\C=C\c2ccc3ccccc3c2)CC1
Show InChI InChI=1S/C28H33N3O2/c1-33-27-11-5-4-10-26(27)31-20-18-30(19-21-31)17-7-6-16-29-28(32)15-13-23-12-14-24-8-2-3-9-25(24)22-23/h2-5,8-15,22H,6-7,16-21H2,1H3,(H,29,32)/b15-13+
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0.680n/an/an/an/an/an/an/an/a



Johann Wolfgang Goethe-Universität

Curated by ChEMBL


Assay Description
Binding affinity for human dopamine receptor D3 by displacing [125I]-iodosulpiride expressed in CHO cells


J Med Chem 46: 3883-99 (2003)


Article DOI: 10.1021/jm030836n
BindingDB Entry DOI: 10.7270/Q23F4P18
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50132069
PNG
(3-(4-Fluoro-phenyl)-N-{4-[4-(2-methoxy-phenyl)-pip...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)\C=C\c2ccc(F)cc2)CC1
Show InChI InChI=1S/C24H30FN3O2/c1-30-23-7-3-2-6-22(23)28-18-16-27(17-19-28)15-5-4-14-26-24(29)13-10-20-8-11-21(25)12-9-20/h2-3,6-13H,4-5,14-19H2,1H3,(H,26,29)/b13-10+
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0.690n/an/an/an/an/an/an/an/a



Johann Wolfgang Goethe-Universität

Curated by ChEMBL


Assay Description
Binding affinity for human dopamine receptor D3 by displacing [125I]-iodosulpiride expressed in CHO cells


J Med Chem 46: 3883-99 (2003)


Article DOI: 10.1021/jm030836n
BindingDB Entry DOI: 10.7270/Q23F4P18
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50132072
PNG
(3-(4-Formyl-phenyl)-N-{4-[4-(2-methoxy-phenyl)-pip...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)\C=C\c2ccc(C=O)cc2)CC1
Show InChI InChI=1S/C25H31N3O3/c1-31-24-7-3-2-6-23(24)28-18-16-27(17-19-28)15-5-4-14-26-25(30)13-12-21-8-10-22(20-29)11-9-21/h2-3,6-13,20H,4-5,14-19H2,1H3,(H,26,30)/b13-12+
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0.730n/an/an/an/an/an/an/an/a



Johann Wolfgang Goethe-Universität

Curated by ChEMBL


Assay Description
Binding affinity for human dopamine receptor D3 by displacing [125I]-iodosulpiride expressed in CHO cells


J Med Chem 46: 3883-99 (2003)


Article DOI: 10.1021/jm030836n
BindingDB Entry DOI: 10.7270/Q23F4P18
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50132067
PNG
(CHEMBL129465 | N-{4-[4-(2-Methoxy-phenyl)-piperazi...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)\C=C\c2ccc(cc2)[N+]([O-])=O)CC1
Show InChI InChI=1S/C24H30N4O4/c1-32-23-7-3-2-6-22(23)27-18-16-26(17-19-27)15-5-4-14-25-24(29)13-10-20-8-11-21(12-9-20)28(30)31/h2-3,6-13H,4-5,14-19H2,1H3,(H,25,29)/b13-10+
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0.740n/an/an/an/an/an/an/an/a



Johann Wolfgang Goethe-Universität

Curated by ChEMBL


Assay Description
Binding affinity for human dopamine receptor D3 by displacing [125I]-iodosulpiride expressed in CHO cells


J Med Chem 46: 3883-99 (2003)


Article DOI: 10.1021/jm030836n
BindingDB Entry DOI: 10.7270/Q23F4P18
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50132053
PNG
(3-(2-Iodo-phenyl)-N-{4-[4-(2-methoxy-phenyl)-piper...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)\C=C\c2ccccc2I)CC1
Show InChI InChI=1S/C24H30IN3O2/c1-30-23-11-5-4-10-22(23)28-18-16-27(17-19-28)15-7-6-14-26-24(29)13-12-20-8-2-3-9-21(20)25/h2-5,8-13H,6-7,14-19H2,1H3,(H,26,29)/b13-12+
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0.75n/an/an/an/an/an/an/an/a



Johann Wolfgang Goethe-Universität

Curated by ChEMBL


Assay Description
Binding affinity for human dopamine receptor D3 by displacing [125I]-iodosulpiride expressed in CHO cells


J Med Chem 46: 3883-99 (2003)


Article DOI: 10.1021/jm030836n
BindingDB Entry DOI: 10.7270/Q23F4P18
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50001786
PNG
(1-(2-{4-[5-chloro-1-(4-fluorophenyl)-1H-indol-3-yl...)
Show SMILES Fc1ccc(cc1)-n1cc(C2CCN(CCN3CCNC3=O)CC2)c2cc(Cl)ccc12
Show InChI InChI=1S/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31)
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0.850n/an/an/an/an/an/an/an/a



Prestwick Chemical Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards human serotonin 5-hydroxytryptamine 2A receptor


J Med Chem 47: 1303-14 (2004)


Article DOI: 10.1021/jm030480f
BindingDB Entry DOI: 10.7270/Q2FN16X5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM35255
PNG
(2-Chlor-11-(2-dimethylaminoaethoxy)-dibenzo(b,f)-t...)
Show SMILES CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc12 |t:6|
Show InChI InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3
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0.910n/an/an/an/an/an/an/an/a



Prestwick Chemical Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards human serotonin 5-hydroxytryptamine 2A receptor


J Med Chem 47: 1303-14 (2004)


Article DOI: 10.1021/jm030480f
BindingDB Entry DOI: 10.7270/Q2FN16X5
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50119380
PNG
(CHEMBL25236 | CHEMBL540612 | N-(4-(4-(2-methoxyphe...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1
Show InChI InChI=1S/C26H31N3O2/c1-31-25-11-5-4-10-24(25)29-18-16-28(17-19-29)15-7-6-14-27-26(30)23-13-12-21-8-2-3-9-22(21)20-23/h2-5,8-13,20H,6-7,14-19H2,1H3,(H,27,30)
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0.920n/an/an/an/an/an/an/an/a



Johann Wolfgang Goethe-Universität

Curated by ChEMBL


Assay Description
Binding affinity for human dopamine receptor D3 by displacing [125I]-iodosulpiride expressed in CHO cells


J Med Chem 46: 3883-99 (2003)


Article DOI: 10.1021/jm030836n
BindingDB Entry DOI: 10.7270/Q23F4P18
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50132078
PNG
(4-Acetyl-N-{4-[4-(2-methoxy-phenyl)-piperazin-1-yl...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(cc2)C(C)=O)CC1
Show InChI InChI=1S/C24H31N3O3/c1-19(28)20-9-11-21(12-10-20)24(29)25-13-5-6-14-26-15-17-27(18-16-26)22-7-3-4-8-23(22)30-2/h3-4,7-12H,5-6,13-18H2,1-2H3,(H,25,29)
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1n/an/an/an/an/an/an/an/a



Johann Wolfgang Goethe-Universität

Curated by ChEMBL


Assay Description
Binding affinity for human dopamine receptor D3 by displacing [125I]-iodosulpiride expressed in CHO cells


J Med Chem 46: 3883-99 (2003)


Article DOI: 10.1021/jm030836n
BindingDB Entry DOI: 10.7270/Q23F4P18
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50132022
PNG
(Biphenyl-4-carboxylic acid [4-((4aS,10bS)-7-hydrox...)
Show SMILES Oc1cccc2[C@@H]3CCCN(CCCCNC(=O)c4ccc(cc4)-c4ccccc4)[C@H]3CCc12
Show InChI InChI=1S/C30H34N2O2/c33-29-12-6-10-25-26-11-7-21-32(28(26)18-17-27(25)29)20-5-4-19-31-30(34)24-15-13-23(14-16-24)22-8-2-1-3-9-22/h1-3,6,8-10,12-16,26,28,33H,4-5,7,11,17-21H2,(H,31,34)/t26-,28-/m0/s1
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1n/an/an/an/an/an/an/an/a



Johann Wolfgang Goethe-Universität

Curated by ChEMBL


Assay Description
Binding affinity for human dopamine receptor D3 by displacing [125I]-iodosulpiride expressed in CHO cells


J Med Chem 46: 3883-99 (2003)


Article DOI: 10.1021/jm030836n
BindingDB Entry DOI: 10.7270/Q23F4P18
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50132042
PNG
(3-Benzo[1,3]dioxol-5-yl-N-{4-[4-(2-methoxy-phenyl)...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)\C=C\c2ccc3OCOc3c2)CC1
Show InChI InChI=1S/C25H31N3O4/c1-30-22-7-3-2-6-21(22)28-16-14-27(15-17-28)13-5-4-12-26-25(29)11-9-20-8-10-23-24(18-20)32-19-31-23/h2-3,6-11,18H,4-5,12-17,19H2,1H3,(H,26,29)/b11-9+
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1n/an/an/an/an/an/an/an/a



Johann Wolfgang Goethe-Universität

Curated by ChEMBL


Assay Description
Binding affinity for human dopamine receptor D3 by displacing [125I]-iodosulpiride expressed in CHO cells


J Med Chem 46: 3883-99 (2003)


Article DOI: 10.1021/jm030836n
BindingDB Entry DOI: 10.7270/Q23F4P18
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50132024
PNG
(3-(3-Iodo-phenyl)-N-{4-[4-(2-methoxy-phenyl)-piper...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)\C=C\c2cccc(I)c2)CC1
Show InChI InChI=1S/C24H30IN3O2/c1-30-23-10-3-2-9-22(23)28-17-15-27(16-18-28)14-5-4-13-26-24(29)12-11-20-7-6-8-21(25)19-20/h2-3,6-12,19H,4-5,13-18H2,1H3,(H,26,29)/b12-11+
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1.20n/an/an/an/an/an/an/an/a



Johann Wolfgang Goethe-Universität

Curated by ChEMBL


Assay Description
Binding affinity for human dopamine receptor D3 by displacing [125I]-iodosulpiride expressed in CHO cells


J Med Chem 46: 3883-99 (2003)


Article DOI: 10.1021/jm030836n
BindingDB Entry DOI: 10.7270/Q23F4P18
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50132081
PNG
(3-(2,4-Dichloro-phenyl)-N-{4-[4-(2-methoxy-phenyl)...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)\C=C\c2ccc(Cl)cc2Cl)CC1
Show InChI InChI=1S/C24H29Cl2N3O2/c1-31-23-7-3-2-6-22(23)29-16-14-28(15-17-29)13-5-4-12-27-24(30)11-9-19-8-10-20(25)18-21(19)26/h2-3,6-11,18H,4-5,12-17H2,1H3,(H,27,30)/b11-9+
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1.28n/an/an/an/an/an/an/an/a



Johann Wolfgang Goethe-Universität

Curated by ChEMBL


Assay Description
Binding affinity for human dopamine receptor D3 by displacing [125I]-iodosulpiride expressed in CHO cells


J Med Chem 46: 3883-99 (2003)


Article DOI: 10.1021/jm030836n
BindingDB Entry DOI: 10.7270/Q23F4P18
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50001786
PNG
(1-(2-{4-[5-chloro-1-(4-fluorophenyl)-1H-indol-3-yl...)
Show SMILES Fc1ccc(cc1)-n1cc(C2CCN(CCN3CCNC3=O)CC2)c2cc(Cl)ccc12
Show InChI InChI=1S/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31)
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1.30n/an/an/an/an/an/an/an/a



Prestwick Chemical Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards human serotonin 5-hydroxytryptamine 2C receptor


J Med Chem 47: 1303-14 (2004)


Article DOI: 10.1021/jm030480f
BindingDB Entry DOI: 10.7270/Q2FN16X5
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50132061
PNG
(3-(3,4-Dichloro-phenyl)-N-{4-[4-(2-methoxy-phenyl)...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)\C=C\c2ccc(Cl)c(Cl)c2)CC1
Show InChI InChI=1S/C24H29Cl2N3O2/c1-31-23-7-3-2-6-22(23)29-16-14-28(15-17-29)13-5-4-12-27-24(30)11-9-19-8-10-20(25)21(26)18-19/h2-3,6-11,18H,4-5,12-17H2,1H3,(H,27,30)/b11-9+
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1.31n/an/an/an/an/an/an/an/a



Johann Wolfgang Goethe-Universität

Curated by ChEMBL


Assay Description
Binding affinity for human dopamine receptor D3 by displacing [125I]-iodosulpiride expressed in CHO cells


J Med Chem 46: 3883-99 (2003)


Article DOI: 10.1021/jm030836n
BindingDB Entry DOI: 10.7270/Q23F4P18
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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1.40n/an/an/an/an/an/an/an/a



Prestwick Chemical Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards human Dopamine receptor D2


J Med Chem 47: 1303-14 (2004)


Article DOI: 10.1021/jm030480f
BindingDB Entry DOI: 10.7270/Q2FN16X5
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50091105
PNG
(4''-Oxazol-2-yl-biphenyl-2-sulfonic acid (3,4-dime...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(cc2)-c2ncco2)c1C
Show InChI InChI=1S/C20H17N3O4S/c1-13-14(2)22-27-19(13)23-28(24,25)18-6-4-3-5-17(18)15-7-9-16(10-8-15)20-21-11-12-26-20/h3-12,23H,1-2H3
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1.40n/an/an/an/an/an/an/an/a



Prestwick Chemical Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against Endothelin A receptor


J Med Chem 47: 1303-14 (2004)


Article DOI: 10.1021/jm030480f
BindingDB Entry DOI: 10.7270/Q2FN16X5
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50014407
PNG
(2-(piperazin-1-yl)quinoline | 2-Piperazin-1-yl-qui...)
Show SMILES C1CN(CCN1)c1ccc2ccccc2n1
Show InChI InChI=1S/C13H15N3/c1-2-4-12-11(3-1)5-6-13(15-12)16-9-7-14-8-10-16/h1-6,14H,7-10H2
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1.40n/an/an/an/an/an/an/an/a



Universit£ Louis Pasteur

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity for 5-hydroxytryptamine 3 receptor by measuring displacement [3H]GR-65630 in rat cerebral cortex


J Med Chem 41: 311-7 (1998)


Article DOI: 10.1021/jm9705418
BindingDB Entry DOI: 10.7270/Q2N29XMV
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50131926
PNG
(CHEMBL127400 | CHEMBL129022 | Isoquinoline-3-carbo...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3cn2)CC1
Show InChI InChI=1S/C25H30N4O2/c1-31-24-11-5-4-10-23(24)29-16-14-28(15-17-29)13-7-6-12-26-25(30)22-18-20-8-2-3-9-21(20)19-27-22/h2-5,8-11,18-19H,6-7,12-17H2,1H3,(H,26,30)
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1.48n/an/an/an/an/an/an/an/a



Johann Wolfgang Goethe-Universität

Curated by ChEMBL


Assay Description
Binding affinity for human dopamine receptor D3 by displacing [125I]-iodosulpiride expressed in CHO cells


J Med Chem 46: 3883-99 (2003)


Article DOI: 10.1021/jm030836n
BindingDB Entry DOI: 10.7270/Q23F4P18
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50132038
PNG
(5-Phenyl-penta-2,4-dienoic acid {4-[4-(2-methoxy-p...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)\C=C\C=C\c2ccccc2)CC1
Show InChI InChI=1S/C26H33N3O2/c1-31-25-15-7-6-14-24(25)29-21-19-28(20-22-29)18-10-9-17-27-26(30)16-8-5-13-23-11-3-2-4-12-23/h2-8,11-16H,9-10,17-22H2,1H3,(H,27,30)/b13-5+,16-8+
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1.5n/an/an/an/an/an/an/an/a



Johann Wolfgang Goethe-Universität

Curated by ChEMBL


Assay Description
Binding affinity for human dopamine receptor D3 by displacing [125I]-iodosulpiride expressed in CHO cells


J Med Chem 46: 3883-99 (2003)


Article DOI: 10.1021/jm030836n
BindingDB Entry DOI: 10.7270/Q23F4P18
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-1


(Homo sapiens (Human))
BDBM50001786
PNG
(1-(2-{4-[5-chloro-1-(4-fluorophenyl)-1H-indol-3-yl...)
Show SMILES Fc1ccc(cc1)-n1cc(C2CCN(CCN3CCNC3=O)CC2)c2cc(Cl)ccc12
Show InChI InChI=1S/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31)
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1.80n/an/an/an/an/an/an/an/a



Prestwick Chemical Inc.

Curated by ChEMBL


Assay Description
Inhibition of currents elicited by GABA at EC5 (6-12 uM)


J Med Chem 47: 1303-14 (2004)


Article DOI: 10.1021/jm030480f
BindingDB Entry DOI: 10.7270/Q2FN16X5
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50132025
PNG
(2-Oxo-2H-chromene-3-carboxylic acid {4-[4-(2-metho...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3oc2=O)CC1
Show InChI InChI=1S/C25H29N3O4/c1-31-23-11-5-3-9-21(23)28-16-14-27(15-17-28)13-7-6-12-26-24(29)20-18-19-8-2-4-10-22(19)32-25(20)30/h2-5,8-11,18H,6-7,12-17H2,1H3,(H,26,29)
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1.80n/an/an/an/an/an/an/an/a



Johann Wolfgang Goethe-Universität

Curated by ChEMBL


Assay Description
Binding affinity for human dopamine receptor D3 by displacing [125I]-iodosulpiride expressed in CHO cells


J Med Chem 46: 3883-99 (2003)


Article DOI: 10.1021/jm030836n
BindingDB Entry DOI: 10.7270/Q23F4P18
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM35254
PNG
(2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3...)
Show SMILES CN1CCN(CC1)C1=Nc2ccccc2Nc2sc(C)cc12 |t:8|
Show InChI InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3
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1.90n/an/an/an/an/an/an/an/a



Prestwick Chemical Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards human serotonin 5-hydroxytryptamine 2A receptor


J Med Chem 47: 1303-14 (2004)


Article DOI: 10.1021/jm030480f
BindingDB Entry DOI: 10.7270/Q2FN16X5
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50001884
PNG
(2-[4-(4-Methyl-benzyl)-piperazin-1-yl]-1-(2-methyl...)
Show SMILES CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12 |t:8|
Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
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2.10n/an/an/an/an/an/an/an/a



Prestwick Chemical Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards human histamine H1 receptor


J Med Chem 47: 1303-14 (2004)


Article DOI: 10.1021/jm030480f
BindingDB Entry DOI: 10.7270/Q2FN16X5
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50140755
PNG
(CHEMBL428705 | N-(1-Benzyl-pyrrolidin-3-yl)-5-chlo...)
Show SMILES COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)C1
Show InChI InChI=1S/C23H26ClN3O3/c1-30-21-12-20(26-22(28)16-7-8-16)19(24)11-18(21)23(29)25-17-9-10-27(14-17)13-15-5-3-2-4-6-15/h2-6,11-12,16-17H,7-10,13-14H2,1H3,(H,25,29)(H,26,28)
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2.10n/an/an/an/an/an/an/an/a



Prestwick Chemical Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards human Dopamine receptor D4


J Med Chem 47: 1303-14 (2004)


Article DOI: 10.1021/jm030480f
BindingDB Entry DOI: 10.7270/Q2FN16X5
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50132041
PNG
(CHEMBL129429 | N-{4-[4-(2-Methoxy-phenyl)-piperazi...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)\C=C\c2ccc(cc2)C(F)(F)F)CC1
Show InChI InChI=1S/C25H30F3N3O2/c1-33-23-7-3-2-6-22(23)31-18-16-30(17-19-31)15-5-4-14-29-24(32)13-10-20-8-11-21(12-9-20)25(26,27)28/h2-3,6-13H,4-5,14-19H2,1H3,(H,29,32)/b13-10+
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2.14n/an/an/an/an/an/an/an/a



Johann Wolfgang Goethe-Universität

Curated by ChEMBL


Assay Description
Binding affinity for human dopamine receptor D3 by displacing [125I]-iodosulpiride expressed in CHO cells


J Med Chem 46: 3883-99 (2003)


Article DOI: 10.1021/jm030836n
BindingDB Entry DOI: 10.7270/Q23F4P18
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-1


(Homo sapiens (Human))
BDBM50001885
PNG
((risperidone)3-{2-[4-(6-Fluoro-benzo[d]isoxazol-3-...)
Show SMILES Cc1nc2CCCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12
Show InChI InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
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2.30n/an/an/an/an/an/an/an/a



Prestwick Chemical Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of 5-(125I)A-85380 binding to nicotinic acetylcholine receptor (nAChR) of rat brain


J Med Chem 47: 1303-14 (2004)


Article DOI: 10.1021/jm030480f
BindingDB Entry DOI: 10.7270/Q2FN16X5
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50132030
PNG
(4-Benzoyl-N-{4-[4-(2-methoxy-phenyl)-piperazin-1-y...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(cc2)C(=O)c2ccccc2)CC1
Show InChI InChI=1S/C29H33N3O3/c1-35-27-12-6-5-11-26(27)32-21-19-31(20-22-32)18-8-7-17-30-29(34)25-15-13-24(14-16-25)28(33)23-9-3-2-4-10-23/h2-6,9-16H,7-8,17-22H2,1H3,(H,30,34)
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2.5n/an/an/an/an/an/an/an/a



Johann Wolfgang Goethe-Universität

Curated by ChEMBL


Assay Description
Binding affinity for human dopamine receptor D3 by displacing [125I]-iodosulpiride expressed in CHO cells


J Med Chem 46: 3883-99 (2003)


Article DOI: 10.1021/jm030836n
BindingDB Entry DOI: 10.7270/Q23F4P18
More data for this
Ligand-Target Pair
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