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Compile Data Set for Download or QSAR

Found 372 hits with Last Name = 'unger' and Initial = 'l'   
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
Vasopressin V1b receptor


(Homo sapiens (Human))
BDBM50345133
PNG
((S)-1-((R)-5-chloro-3-(2-methoxy-5-(pyrrolidin-1-y...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1C(=O)[C@@](N2CCC[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1cc(CN2CCCC2)ccc1OC |r|
Show InChI InChI=1S/C34H39ClN4O6S/c1-36(2)32(40)30-8-7-19-38(30)34(28-20-23(9-16-31(28)45-4)22-37-17-5-6-18-37)27-21-24(35)10-15-29(27)39(33(34)41)46(42,43)26-13-11-25(44-3)12-14-26/h9-16,20-21,30H,5-8,17-19,22H2,1-4H3/t30-,34+/m0/s1
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0.0300n/an/an/an/an/an/an/an/a



Abbott

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by scintillation counting


Bioorg Med Chem Lett 21: 3828-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.012
BindingDB Entry DOI: 10.7270/Q20P10BC
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))
BDBM50345134
PNG
((S)-1-((R)-5-chloro-3-(2-methoxy-5-((4-methylpiper...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1C(=O)[C@@](N2CCC[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1cc(CN2CCN(C)CC2)ccc1OC |r|
Show InChI InChI=1S/C35H42ClN5O6S/c1-37(2)33(42)31-7-6-16-40(31)35(29-21-24(8-15-32(29)47-5)23-39-19-17-38(3)18-20-39)28-22-25(36)9-14-30(28)41(34(35)43)48(44,45)27-12-10-26(46-4)11-13-27/h8-15,21-22,31H,6-7,16-20,23H2,1-5H3/t31-,35+/m0/s1
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0.0300n/an/an/an/an/an/an/an/a



Abbott

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by scintillation counting


Bioorg Med Chem Lett 21: 3828-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.012
BindingDB Entry DOI: 10.7270/Q20P10BC
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))
BDBM50345131
PNG
((S)-1-((R)-5-chloro-3-(2-methoxy-4-((4-methylpiper...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1C(=O)[C@@](N2CCC[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1ccc(CN2CCN(C)CC2)cc1OC |r|
Show InChI InChI=1S/C35H42ClN5O6S/c1-37(2)33(42)31-7-6-16-40(31)35(28-14-8-24(21-32(28)47-5)23-39-19-17-38(3)18-20-39)29-22-25(36)9-15-30(29)41(34(35)43)48(44,45)27-12-10-26(46-4)11-13-27/h8-15,21-22,31H,6-7,16-20,23H2,1-5H3/t31-,35-/m0/s1
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0.0400n/an/an/an/an/an/an/an/a



Abbott

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by scintillation counting


Bioorg Med Chem Lett 21: 3828-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.012
BindingDB Entry DOI: 10.7270/Q20P10BC
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))
BDBM50345130
PNG
((S)-1-((R)-5-chloro-3-(2-methoxy-4-(pyrrolidin-1-y...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1C(=O)[C@@](N2CCC[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1ccc(CN2CCCC2)cc1OC |r|
Show InChI InChI=1S/C34H39ClN4O6S/c1-36(2)32(40)30-8-7-19-38(30)34(27-15-9-23(20-31(27)45-4)22-37-17-5-6-18-37)28-21-24(35)10-16-29(28)39(33(34)41)46(42,43)26-13-11-25(44-3)12-14-26/h9-16,20-21,30H,5-8,17-19,22H2,1-4H3/t30-,34-/m0/s1
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0.0800n/an/an/an/an/an/an/an/a



Abbott

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by scintillation counting


Bioorg Med Chem Lett 21: 3828-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.012
BindingDB Entry DOI: 10.7270/Q20P10BC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50175484
PNG
(3-[2-(4-isoquinolin-8-yl-piperazin-1-yl)-ethyl]-7-...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4ccncc34)c(=O)c21
Show InChI InChI=1S/C25H28N6OS/c1-28-8-6-19-22(16-28)33-24-23(19)25(32)31(17-27-24)14-11-29-9-12-30(13-10-29)21-4-2-3-18-5-7-26-15-20(18)21/h2-5,7,15,17H,6,8-14,16H2,1H3
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0.100n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50050807
PNG
(3-Methoxy-2-(4-methoxy-6-methyl-pyrimidin-2-yloxy)...)
Show SMILES COc1cc(C)nc(OC(C(O)=O)C(OC)(c2ccccc2)c2ccccc2)n1
Show InChI InChI=1S/C22H22N2O5/c1-15-14-18(27-2)24-21(23-15)29-19(20(25)26)22(28-3,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-14,19H,1-3H3,(H,25,26)
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0.120n/an/an/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from CHO cells


J Med Chem 39: 2123-8 (1996)


Article DOI: 10.1021/jm960274q
BindingDB Entry DOI: 10.7270/Q2G44PDH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50175479
PNG
(7-methyl-3-[2-(4-quinolin-8-yl-piperazin-1-yl)-eth...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4cccnc34)c(=O)c21
Show InChI InChI=1S/C25H28N6OS/c1-28-9-7-19-21(16-28)33-24-22(19)25(32)31(17-27-24)15-12-29-10-13-30(14-11-29)20-6-2-4-18-5-3-8-26-23(18)20/h2-6,8,17H,7,9-16H2,1H3
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0.200n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Displacement of [35S]GTPgammaS from human recombinant 5HT1A receptor


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))
BDBM50345132
PNG
((S)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulfonyl...)
Show SMILES COc1ccc(c(OC)c1)S(=O)(=O)N1C(=O)[C@@](N2CCC[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1cc(CN2CCCC2)ccc1OC |r|
Show InChI InChI=1S/C35H41ClN4O7S/c1-37(2)33(41)29-9-8-18-39(29)35(27-19-23(10-14-30(27)46-4)22-38-16-6-7-17-38)26-20-24(36)11-13-28(26)40(34(35)42)48(43,44)32-15-12-25(45-3)21-31(32)47-5/h10-15,19-21,29H,6-9,16-18,22H2,1-5H3/t29-,35+/m0/s1
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0.260n/an/an/an/an/an/an/an/a



Abbott

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by scintillation counting


Bioorg Med Chem Lett 21: 3828-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.012
BindingDB Entry DOI: 10.7270/Q20P10BC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50175479
PNG
(7-methyl-3-[2-(4-quinolin-8-yl-piperazin-1-yl)-eth...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4cccnc34)c(=O)c21
Show InChI InChI=1S/C25H28N6OS/c1-28-9-7-19-21(16-28)33-24-22(19)25(32)31(17-27-24)15-12-29-10-13-30(14-11-29)20-6-2-4-18-5-3-8-26-23(18)20/h2-6,8,17H,7,9-16H2,1H3
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0.300n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50175484
PNG
(3-[2-(4-isoquinolin-8-yl-piperazin-1-yl)-ethyl]-7-...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4ccncc34)c(=O)c21
Show InChI InChI=1S/C25H28N6OS/c1-28-8-6-19-22(16-28)33-24-23(19)25(32)31(17-27-24)14-11-29-9-12-30(13-10-29)21-4-2-3-18-5-7-26-15-20(18)21/h2-5,7,15,17H,6,8-14,16H2,1H3
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0.300n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Displacement of [35S]GTPgammaS from human recombinant 5HT1A receptor


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50175485
PNG
(3-[2-(4-benzo[b]thiophen-7-yl-piperazin-1-yl)-ethy...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4ccsc34)c(=O)c21
Show InChI InChI=1S/C24H27N5OS2/c1-26-7-5-18-20(15-26)32-23-21(18)24(30)29(16-25-23)13-10-27-8-11-28(12-9-27)19-4-2-3-17-6-14-31-22(17)19/h2-4,6,14,16H,5,7-13,15H2,1H3
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0.400n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50175485
PNG
(3-[2-(4-benzo[b]thiophen-7-yl-piperazin-1-yl)-ethy...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4ccsc34)c(=O)c21
Show InChI InChI=1S/C24H27N5OS2/c1-26-7-5-18-20(15-26)32-23-21(18)24(30)29(16-25-23)13-10-27-8-11-28(12-9-27)19-4-2-3-17-6-14-31-22(17)19/h2-4,6,14,16H,5,7-13,15H2,1H3
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0.400n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Displacement of [35S]GTPgammaS from human recombinant 5HT1A receptor


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50050793
PNG
(3-Methoxy-2-(4-methoxy-6,7-dihydro-5H-cyclopentapy...)
Show SMILES COc1nc(OC(C(O)=O)C(OC)(c2ccccc2)c2ccccc2)nc2CCCc12
Show InChI InChI=1S/C24H24N2O5/c1-29-21-18-14-9-15-19(18)25-23(26-21)31-20(22(27)28)24(30-2,16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13,20H,9,14-15H2,1-2H3,(H,27,28)
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0.400n/an/an/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from CHO cells


J Med Chem 39: 2123-8 (1996)


Article DOI: 10.1021/jm960274q
BindingDB Entry DOI: 10.7270/Q2G44PDH
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50079431
PNG
(3-(3,4-Dimethoxy-phenoxy)-2-(4,6-dimethyl-pyrimidi...)
Show SMILES COc1ccc(OC(C(Oc2nc(C)cc(C)n2)C(O)=O)(c2ccccc2)c2ccccc2)cc1OC
Show InChI InChI=1S/C29H28N2O6/c1-19-17-20(2)31-28(30-19)36-26(27(32)33)29(21-11-7-5-8-12-21,22-13-9-6-10-14-22)37-23-15-16-24(34-3)25(18-23)35-4/h5-18,26H,1-4H3,(H,32,33)
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0.480n/an/an/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 (ETA assay) binding to human cloned Endothelin A receptor in CHO cells


J Med Chem 42: 3026-32 (1999)


Article DOI: 10.1021/jm9910425
BindingDB Entry DOI: 10.7270/Q2HD7TV6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50175467
PNG
(3-[2-(4-isoquinolin-1-yl-piperazin-1-yl)-ethyl]-7-...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3nccc4ccccc34)c(=O)c21
Show InChI InChI=1S/C25H28N6OS/c1-28-9-7-20-21(16-28)33-24-22(20)25(32)31(17-27-24)15-12-29-10-13-30(14-11-29)23-19-5-3-2-4-18(19)6-8-26-23/h2-6,8,17H,7,9-16H2,1H3
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0.5n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50175463
PNG
(3-{2-[4-(3-chloro-2-methoxy-phenyl)-piperazin-1-yl...)
Show SMILES COc1c(Cl)cccc1N1CCN(CCn2cnc3sc4CN(C)CCc4c3c2=O)CC1
Show InChI InChI=1S/C23H28ClN5O2S/c1-26-7-6-16-19(14-26)32-22-20(16)23(30)29(15-25-22)13-10-27-8-11-28(12-9-27)18-5-3-4-17(24)21(18)31-2/h3-5,15H,6-14H2,1-2H3
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0.5n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50175477
PNG
(3-{2-[4-(2,3-dihydro-benzofuran-7-yl)-piperazin-1-...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4CCOc34)c(=O)c21
Show InChI InChI=1S/C24H29N5O2S/c1-26-7-5-18-20(15-26)32-23-21(18)24(30)29(16-25-23)13-10-27-8-11-28(12-9-27)19-4-2-3-17-6-14-31-22(17)19/h2-4,16H,5-15H2,1H3
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0.5n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50175489
PNG
(7-methyl-3-[2-(4-naphthalen-1-yl-piperazin-1-yl)-e...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4ccccc34)c(=O)c21
Show InChI InChI=1S/C26H29N5OS/c1-28-10-9-21-23(17-28)33-25-24(21)26(32)31(18-27-25)16-13-29-11-14-30(15-12-29)22-8-4-6-19-5-2-3-7-20(19)22/h2-8,18H,9-17H2,1H3
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0.5n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50175477
PNG
(3-{2-[4-(2,3-dihydro-benzofuran-7-yl)-piperazin-1-...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4CCOc34)c(=O)c21
Show InChI InChI=1S/C24H29N5O2S/c1-26-7-5-18-20(15-26)32-23-21(18)24(30)29(16-25-23)13-10-27-8-11-28(12-9-27)19-4-2-3-17-6-14-31-22(17)19/h2-4,16H,5-15H2,1H3
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0.600n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Displacement of [35S]GTPgammaS from human recombinant 5HT1A receptor


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50175460
PNG
(3-{2-[4-(2-isopropoxy-phenyl)-piperazin-1-yl]-ethy...)
Show SMILES CC(C)Oc1ccccc1N1CCN(CCn2cnc3sc4CN(C)CCc4c3c2=O)CC1
Show InChI InChI=1S/C25H33N5O2S/c1-18(2)32-21-7-5-4-6-20(21)29-13-10-28(11-14-29)12-15-30-17-26-24-23(25(30)31)19-8-9-27(3)16-22(19)33-24/h4-7,17-18H,8-16H2,1-3H3
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0.700n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Displacement of [35S]GTPgammaS from human recombinant 5HT1A receptor


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50175489
PNG
(7-methyl-3-[2-(4-naphthalen-1-yl-piperazin-1-yl)-e...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4ccccc34)c(=O)c21
Show InChI InChI=1S/C26H29N5OS/c1-28-10-9-21-23(17-28)33-25-24(21)26(32)31(18-27-25)16-13-29-11-14-30(15-12-29)22-8-4-6-19-5-2-3-7-20(19)22/h2-8,18H,9-17H2,1H3
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0.700n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Displacement of [35S]GTPgammaS from human recombinant 5HT1A receptor


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50050789
PNG
(2-(4-Ethyl-6-methyl-pyrimidin-2-yloxy)-3-methoxy-3...)
Show SMILES CCc1cc(C)nc(OC(C(O)=O)C(OC)(c2ccccc2)c2ccccc2)n1
Show InChI InChI=1S/C23H24N2O4/c1-4-19-15-16(2)24-22(25-19)29-20(21(26)27)23(28-3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-15,20H,4H2,1-3H3,(H,26,27)
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0.700n/an/an/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from CHO cells


J Med Chem 39: 2123-8 (1996)


Article DOI: 10.1021/jm960274q
BindingDB Entry DOI: 10.7270/Q2G44PDH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50175486
PNG
(3-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-ethyl}-...)
Show SMILES COc1ccccc1N1CCN(CCn2cnc3sc4CN(C)CCc4c3c2=O)CC1
Show InChI InChI=1S/C23H29N5O2S/c1-25-8-7-17-20(15-25)31-22-21(17)23(29)28(16-24-22)14-11-26-9-12-27(13-10-26)18-5-3-4-6-19(18)30-2/h3-6,16H,7-15H2,1-2H3
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0.700n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Displacement of [35S]GTPgammaS from human recombinant 5HT1A receptor


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50175467
PNG
(3-[2-(4-isoquinolin-1-yl-piperazin-1-yl)-ethyl]-7-...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3nccc4ccccc34)c(=O)c21
Show InChI InChI=1S/C25H28N6OS/c1-28-9-7-20-21(16-28)33-24-22(20)25(32)31(17-27-24)15-12-29-10-13-30(14-11-29)23-19-5-3-2-4-18(19)6-8-26-23/h2-6,8,17H,7,9-16H2,1H3
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0.700n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Displacement of [35S]GTPgammaS from human recombinant 5HT1A receptor


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50181170
PNG
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)
Show SMILES Cc1ccn(CCCCN2CCN(CC2)c2cc(nc(n2)C(C)(C)C)C(F)(F)F)c(=O)c1
Show InChI InChI=1S/C23H32F3N5O/c1-17-7-10-31(20(32)15-17)9-6-5-8-29-11-13-30(14-12-29)19-16-18(23(24,25)26)27-21(28-19)22(2,3)4/h7,10,15-16H,5-6,8-9,11-14H2,1-4H3
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0.800n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Binding affinity to cloned human dopamine D3 receptor


Bioorg Med Chem Lett 16: 1934-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.079
BindingDB Entry DOI: 10.7270/Q29S1QMG
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50176440
PNG
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)
Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCN2c3ccccc3C(=O)CCC2=O)CC1
Show InChI InChI=1S/C27H34F3N5O2/c1-26(2,3)25-31-22(27(28,29)30)18-23(32-25)34-16-14-33(15-17-34)12-6-7-13-35-20-9-5-4-8-19(20)21(36)10-11-24(35)37/h4-5,8-9,18H,6-7,10-17H2,1-3H3
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0.800n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Binding affinity to human cloned dopamine D3 receptor


Bioorg Med Chem Lett 16: 658-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.035
BindingDB Entry DOI: 10.7270/Q2K64HN6
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))
BDBM50345129
PNG
((S)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulfonyl...)
Show SMILES COc1ccc(c(OC)c1)S(=O)(=O)N1C(=O)[C@@](N2CCC[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1ccc(CN2CCCC2)cc1OC |r|
Show InChI InChI=1S/C35H41ClN4O7S/c1-37(2)33(41)29-9-8-18-39(29)35(26-13-10-23(19-30(26)46-4)22-38-16-6-7-17-38)27-20-24(36)11-14-28(27)40(34(35)42)48(43,44)32-15-12-25(45-3)21-31(32)47-5/h10-15,19-21,29H,6-9,16-18,22H2,1-5H3/t29-,35-/m0/s1
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0.810n/an/an/an/an/an/an/an/a



Abbott

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by scintillation counting


Bioorg Med Chem Lett 21: 3828-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.012
BindingDB Entry DOI: 10.7270/Q20P10BC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50175473
PNG
(3-[2-(4-isoquinolin-5-yl-piperazin-1-yl)-ethyl]-7-...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4cnccc34)c(=O)c21
Show InChI InChI=1S/C25H28N6OS/c1-28-8-6-20-22(16-28)33-24-23(20)25(32)31(17-27-24)14-11-29-9-12-30(13-10-29)21-4-2-3-18-15-26-7-5-19(18)21/h2-5,7,15,17H,6,8-14,16H2,1H3
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0.900n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Displacement of [35S]GTPgammaS from human recombinant 5HT1A receptor


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50175470
PNG
(7-methyl-3-{2-[4-(2-phenoxy-phenyl)-piperazin-1-yl...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3ccccc3Oc3ccccc3)c(=O)c21
Show InChI InChI=1S/C28H31N5O2S/c1-30-12-11-22-25(19-30)36-27-26(22)28(34)33(20-29-27)18-15-31-13-16-32(17-14-31)23-9-5-6-10-24(23)35-21-7-3-2-4-8-21/h2-10,20H,11-19H2,1H3
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0.900n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Displacement of [35S]GTPgammaS from human recombinant 5HT1A receptor


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50050800
PNG
(3-Methoxy-2-(4-methoxy-5,6-dihydro-furo[2,3-d]pyri...)
Show SMILES COc1nc(OC(C(O)=O)C(OC)(c2ccccc2)c2ccccc2)nc2OCCc12
Show InChI InChI=1S/C23H22N2O6/c1-28-19-17-13-14-30-20(17)25-22(24-19)31-18(21(26)27)23(29-2,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,18H,13-14H2,1-2H3,(H,26,27)
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0.900n/an/an/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from CHO cells


J Med Chem 39: 2123-8 (1996)


Article DOI: 10.1021/jm960274q
BindingDB Entry DOI: 10.7270/Q2G44PDH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50175473
PNG
(3-[2-(4-isoquinolin-5-yl-piperazin-1-yl)-ethyl]-7-...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4cnccc34)c(=O)c21
Show InChI InChI=1S/C25H28N6OS/c1-28-8-6-20-22(16-28)33-24-23(20)25(32)31(17-27-24)14-11-29-9-12-30(13-10-29)21-4-2-3-18-15-26-7-5-19(18)21/h2-5,7,15,17H,6,8-14,16H2,1H3
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0.900n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50181161
PNG
(3-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)
Show SMILES CCN(CC)C(=O)NCCCCN1CCN(CC1)c1cc(nc(n1)C(C)(C)C)C(F)(F)F
Show InChI InChI=1S/C22H37F3N6O/c1-6-30(7-2)20(32)26-10-8-9-11-29-12-14-31(15-13-29)18-16-17(22(23,24)25)27-19(28-18)21(3,4)5/h16H,6-15H2,1-5H3,(H,26,32)
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0.900n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Binding affinity to cloned human dopamine D3 receptor


Bioorg Med Chem Lett 16: 1934-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.079
BindingDB Entry DOI: 10.7270/Q29S1QMG
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50175465
PNG
(7-methyl-3-[2-(4-quinolin-4-yl-piperazin-1-yl)-eth...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3ccnc4ccccc34)c(=O)c21
Show InChI InChI=1S/C25H28N6OS/c1-28-9-7-19-22(16-28)33-24-23(19)25(32)31(17-27-24)15-12-29-10-13-30(14-11-29)21-6-8-26-20-5-3-2-4-18(20)21/h2-6,8,17H,7,9-16H2,1H3
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>1n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibitory activity against 5HT5A receptor


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50050796
PNG
(2-(4,6-Diethyl-pyrimidin-2-yloxy)-3-methoxy-3,3-di...)
Show SMILES CCc1cc(CC)nc(OC(C(O)=O)C(OC)(c2ccccc2)c2ccccc2)n1
Show InChI InChI=1S/C24H26N2O4/c1-4-19-16-20(5-2)26-23(25-19)30-21(22(27)28)24(29-3,17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-16,21H,4-5H2,1-3H3,(H,27,28)
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1n/an/an/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from CHO cells


J Med Chem 39: 2123-8 (1996)


Article DOI: 10.1021/jm960274q
BindingDB Entry DOI: 10.7270/Q2G44PDH
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50050806
PNG
(2-(4,6-Dimethyl-pyrimidin-2-yloxy)-3-methoxy-3,3-d...)
Show SMILES COC(C(Oc1nc(C)cc(C)n1)C(O)=O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)
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1n/an/an/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from CHO cells


J Med Chem 39: 2123-8 (1996)


Article DOI: 10.1021/jm960274q
BindingDB Entry DOI: 10.7270/Q2G44PDH
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50181164
PNG
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)
Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCn2ccc(O)cc2=O)CC1
Show InChI InChI=1S/C22H30F3N5O2/c1-21(2,3)20-26-17(22(23,24)25)15-18(27-20)29-12-10-28(11-13-29)7-4-5-8-30-9-6-16(31)14-19(30)32/h6,9,14-15,31H,4-5,7-8,10-13H2,1-3H3
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1.10n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Binding affinity to cloned human dopamine D3 receptor


Bioorg Med Chem Lett 16: 1934-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.079
BindingDB Entry DOI: 10.7270/Q29S1QMG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50175471
PNG
(3-[2-(4-biphenyl-2-yl-piperazin-1-yl)-ethyl]-7-met...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3ccccc3-c3ccccc3)c(=O)c21
Show InChI InChI=1S/C28H31N5OS/c1-30-12-11-23-25(19-30)35-27-26(23)28(34)33(20-29-27)18-15-31-13-16-32(17-14-31)24-10-6-5-9-22(24)21-7-3-2-4-8-21/h2-10,20H,11-19H2,1H3
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1.10n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50175470
PNG
(7-methyl-3-{2-[4-(2-phenoxy-phenyl)-piperazin-1-yl...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3ccccc3Oc3ccccc3)c(=O)c21
Show InChI InChI=1S/C28H31N5O2S/c1-30-12-11-22-25(19-30)36-27-26(22)28(34)33(20-29-27)18-15-31-13-16-32(17-14-31)23-9-5-6-10-24(23)35-21-7-3-2-4-8-21/h2-10,20H,11-19H2,1H3
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1.10n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50175461
PNG
(3-[2-(4-isoquinolin-4-yl-piperazin-1-yl)-ethyl]-7-...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cncc4ccccc34)c(=O)c21
Show InChI InChI=1S/C25H28N6OS/c1-28-7-6-20-22(16-28)33-24-23(20)25(32)31(17-27-24)13-10-29-8-11-30(12-9-29)21-15-26-14-18-4-2-3-5-19(18)21/h2-5,14-15,17H,6-13,16H2,1H3
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1.18n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibitory activity against dopamine D3 receptor


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50175464
PNG
(3-{2-[4-(2-benzyloxy-phenyl)-piperazin-1-yl]-ethyl...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3ccccc3OCc3ccccc3)c(=O)c21
Show InChI InChI=1S/C29H33N5O2S/c1-31-12-11-23-26(19-31)37-28-27(23)29(35)34(21-30-28)18-15-32-13-16-33(17-14-32)24-9-5-6-10-25(24)36-20-22-7-3-2-4-8-22/h2-10,21H,11-20H2,1H3
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1.20n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50175461
PNG
(3-[2-(4-isoquinolin-4-yl-piperazin-1-yl)-ethyl]-7-...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cncc4ccccc34)c(=O)c21
Show InChI InChI=1S/C25H28N6OS/c1-28-7-6-20-22(16-28)33-24-23(20)25(32)31(17-27-24)13-10-29-8-11-30(12-9-29)21-15-26-14-18-4-2-3-5-19(18)21/h2-5,14-15,17H,6-13,16H2,1H3
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1.20n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibitory activity against dopamine D2(long) receptor


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))
BDBM50345139
PNG
((R)-5-chloro-3-(2-methoxy-5-(pyrrolidin-1-ylmethyl...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1C(=O)[C@@](N2CCC[C@H]2c2ncco2)(c2cc(Cl)ccc12)c1cc(CN2CCCC2)ccc1OC |r|
Show InChI InChI=1S/C34H35ClN4O6S/c1-43-25-9-11-26(12-10-25)46(41,42)39-29-13-8-24(35)21-27(29)34(33(39)40,38-18-5-6-30(38)32-36-15-19-45-32)28-20-23(7-14-31(28)44-2)22-37-16-3-4-17-37/h7-15,19-21,30H,3-6,16-18,22H2,1-2H3/t30-,34+/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Abbott

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by scintillation counting


Bioorg Med Chem Lett 21: 3828-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.012
BindingDB Entry DOI: 10.7270/Q20P10BC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50175465
PNG
(7-methyl-3-[2-(4-quinolin-4-yl-piperazin-1-yl)-eth...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3ccnc4ccccc34)c(=O)c21
Show InChI InChI=1S/C25H28N6OS/c1-28-9-7-19-22(16-28)33-24-23(19)25(32)31(17-27-24)15-12-29-10-13-30(14-11-29)21-6-8-26-20-5-3-2-4-18(20)21/h2-6,8,17H,7,9-16H2,1H3
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1.20n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibitory activity against 5HT2A receptor


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))
BDBM50345143
PNG
((2S,4R)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulf...)
Show SMILES COc1ccc(c(OC)c1)S(=O)(=O)N1C(=O)[C@@](N2C[C@H](O)C[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1cccnc1OC |r|
Show InChI InChI=1S/C29H31ClN4O8S/c1-32(2)27(36)23-14-18(35)16-33(23)29(20-7-6-12-31-26(20)42-5)21-13-17(30)8-10-22(21)34(28(29)37)43(38,39)25-11-9-19(40-3)15-24(25)41-4/h6-13,15,18,23,35H,14,16H2,1-5H3/t18-,23+,29+/m1/s1
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1.30n/an/an/an/an/an/an/an/a



Abbott

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by scintillation counting


Bioorg Med Chem Lett 21: 3828-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.012
BindingDB Entry DOI: 10.7270/Q20P10BC
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))
BDBM50345142
PNG
((R)-5-chloro-3-(2-methoxy-5-((4-methylpiperazin-1-...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1C(=O)[C@@](N2CCC[C@H]2c2ncco2)(c2cc(Cl)ccc12)c1cc(CN2CCN(C)CC2)ccc1OC |r|
Show InChI InChI=1S/C35H38ClN5O6S/c1-38-16-18-39(19-17-38)23-24-6-13-32(46-3)29(21-24)35(40-15-4-5-31(40)33-37-14-20-47-33)28-22-25(36)7-12-30(28)41(34(35)42)48(43,44)27-10-8-26(45-2)9-11-27/h6-14,20-22,31H,4-5,15-19,23H2,1-3H3/t31-,35+/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Abbott

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by scintillation counting


Bioorg Med Chem Lett 21: 3828-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.012
BindingDB Entry DOI: 10.7270/Q20P10BC
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50177356
PNG
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)
Show SMILES Cc1cn(CCCCN2CCN(CC2)c2cc(nc(n2)C(C)(C)C)C(F)(F)F)c(=O)[nH]c1=O
Show InChI InChI=1S/C22H31F3N6O2/c1-15-14-31(20(33)28-18(15)32)8-6-5-7-29-9-11-30(12-10-29)17-13-16(22(23,24)25)26-19(27-17)21(2,3)4/h13-14H,5-12H2,1-4H3,(H,28,32,33)
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1.30n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Binding affinity to human cloned dopamine D3 receptor


Bioorg Med Chem Lett 16: 490-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.068
BindingDB Entry DOI: 10.7270/Q2TH8M89
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50175465
PNG
(7-methyl-3-[2-(4-quinolin-4-yl-piperazin-1-yl)-eth...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3ccnc4ccccc34)c(=O)c21
Show InChI InChI=1S/C25H28N6OS/c1-28-9-7-19-22(16-28)33-24-23(19)25(32)31(17-27-24)15-12-29-10-13-30(14-11-29)21-6-8-26-20-5-3-2-4-18(20)21/h2-6,8,17H,7,9-16H2,1H3
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1.30n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibitory activity against dopamine D3 receptor


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50079426
PNG
(2-(4,6-Dimethyl-pyrimidin-2-yloxy)-3,3-diphenyl-3-...)
Show SMILES COc1cc(CCOC(C(Oc2nc(C)cc(C)n2)C(O)=O)(c2ccccc2)c2ccccc2)cc(OC)c1OC
Show InChI InChI=1S/C32H34N2O7/c1-21-18-22(2)34-31(33-21)41-29(30(35)36)32(24-12-8-6-9-13-24,25-14-10-7-11-15-25)40-17-16-23-19-26(37-3)28(39-5)27(20-23)38-4/h6-15,18-20,29H,16-17H2,1-5H3,(H,35,36)
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1.38n/an/an/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 (ETA assay) binding to human cloned Endothelin A receptor in CHO cells


J Med Chem 42: 3026-32 (1999)


Article DOI: 10.1021/jm9910425
BindingDB Entry DOI: 10.7270/Q2HD7TV6
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50177350
PNG
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)
Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCn2ccc(nc2=O)-c2ccccc2)CC1
Show InChI InChI=1S/C27H33F3N6O/c1-26(2,3)24-32-22(27(28,29)30)19-23(33-24)35-17-15-34(16-18-35)12-7-8-13-36-14-11-21(31-25(36)37)20-9-5-4-6-10-20/h4-6,9-11,14,19H,7-8,12-13,15-18H2,1-3H3
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1.40n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Binding affinity to cloned human dopamine D3 receptor


Bioorg Med Chem Lett 16: 1934-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.079
BindingDB Entry DOI: 10.7270/Q29S1QMG
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50177350
PNG
(1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin...)
Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCn2ccc(nc2=O)-c2ccccc2)CC1
Show InChI InChI=1S/C27H33F3N6O/c1-26(2,3)24-32-22(27(28,29)30)19-23(33-24)35-17-15-34(16-18-35)12-7-8-13-36-14-11-21(31-25(36)37)20-9-5-4-6-10-20/h4-6,9-11,14,19H,7-8,12-13,15-18H2,1-3H3
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1.40n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Binding affinity to human cloned dopamine D3 receptor


Bioorg Med Chem Lett 16: 490-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.068
BindingDB Entry DOI: 10.7270/Q2TH8M89
More data for this
Ligand-Target Pair
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