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Compile Data Set for Download or QSAR

Found 1365 hits with Last Name = 'brown' and Initial = 'b'   
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
Oxytocin receptor


(HEK293)
BDBM50305511
PNG
(5-(3-(4-(3,5-difluoro-2-methylphenoxy)piperidin-1-...)
Show SMILES COc1ccc(cn1)-n1c(C)nnc1N1CCC(CC1)Oc1cc(F)cc(F)c1C
Show InChI InChI=1S/C21H23F2N5O2/c1-13-18(23)10-15(22)11-19(13)30-17-6-8-27(9-7-17)21-26-25-14(2)28(21)16-4-5-20(29-3)24-12-16/h4-5,10-12,17H,6-9H2,1-3H3
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0.400n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase assay


Bioorg Med Chem Lett 20: 516-20 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.097
BindingDB Entry DOI: 10.7270/Q2MS3SWF
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50305512
PNG
(2-methoxy-5-(3-(methoxymethyl)-5-(4-(o-tolyloxy)pi...)
Show SMILES COCc1nnc(N2CCC(CC2)Oc2ccccc2C)n1-c1ccc(OC)nc1
Show InChI InChI=1S/C22H27N5O3/c1-16-6-4-5-7-19(16)30-18-10-12-26(13-11-18)22-25-24-20(15-28-2)27(22)17-8-9-21(29-3)23-14-17/h4-9,14,18H,10-13,15H2,1-3H3
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2.20n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase assay


Bioorg Med Chem Lett 20: 516-20 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.097
BindingDB Entry DOI: 10.7270/Q2MS3SWF
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50305510
PNG
(5-(3-(4-(3-fluoro-2-methylphenoxy)piperidin-1-yl)-...)
Show SMILES COc1ccc(cn1)-n1c(C)nnc1N1CCC(CC1)Oc1cccc(F)c1C
Show InChI InChI=1S/C21H24FN5O2/c1-14-18(22)5-4-6-19(14)29-17-9-11-26(12-10-17)21-25-24-15(2)27(21)16-7-8-20(28-3)23-13-16/h4-8,13,17H,9-12H2,1-3H3
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2.60n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase assay


Bioorg Med Chem Lett 20: 516-20 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.097
BindingDB Entry DOI: 10.7270/Q2MS3SWF
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50305509
PNG
(5-(3-(4-(4-fluoro-2-methylphenoxy)piperidin-1-yl)-...)
Show SMILES COc1ccc(cn1)-n1c(C)nnc1N1CCC(CC1)Oc1ccc(F)cc1C
Show InChI InChI=1S/C21H24FN5O2/c1-14-12-16(22)4-6-19(14)29-18-8-10-26(11-9-18)21-25-24-15(2)27(21)17-5-7-20(28-3)23-13-17/h4-7,12-13,18H,8-11H2,1-3H3
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4.20n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase assay


Bioorg Med Chem Lett 20: 516-20 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.097
BindingDB Entry DOI: 10.7270/Q2MS3SWF
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50315675
PNG
(((3R,4S)-4-(2,4-difluorophenyl)-1-(pyridin-2-yl)py...)
Show SMILES C[C@H]1CN(C[C@@H](C)[C@]1(O)c1ccccc1)C(=O)[C@H]1CN(C[C@@H]1c1ccc(F)cc1F)c1ccccn1 |r|
Show InChI InChI=1S/C29H31F2N3O2/c1-19-15-34(16-20(2)29(19,36)21-8-4-3-5-9-21)28(35)25-18-33(27-10-6-7-13-32-27)17-24(25)23-12-11-22(30)14-26(23)31/h3-14,19-20,24-25,36H,15-18H2,1-2H3/t19-,20+,24-,25+,29-/m1/s1
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4.70n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in CHO cells by patch clamp method


J Med Chem 53: 3183-97 (2010)


Article DOI: 10.1021/jm9017866
BindingDB Entry DOI: 10.7270/Q20G3M4T
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50140221
PNG
(5-(4-Chloro-phenyl)-1-(2,4-dichloro-phenyl)-4-meth...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CC2CCCC2C1
Show InChI InChI=1S/C24H23Cl3N4O/c1-14-22(24(32)29-30-12-16-3-2-4-17(16)13-30)28-31(21-10-9-19(26)11-20(21)27)23(14)15-5-7-18(25)8-6-15/h5-11,16-17H,2-4,12-13H2,1H3,(H,29,32)
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5n/an/an/an/an/an/an/an/a



Neurocrine Biosciences Inc.

Curated by ChEMBL


Assay Description
Evaluated for binding affinity towards human Cannabinoid receptor 1


Bioorg Med Chem Lett 14: 1151-4 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.068
BindingDB Entry DOI: 10.7270/Q2MW2GKB
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50315688
PNG
(((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrol...)
Show SMILES C[C@H]1CN(C[C@@H](C)[C@]1(O)c1c(F)cccc1F)C(=O)[C@@H]1CN(C[C@H]1c1ccc(F)cc1F)C(C)(C)C |r|
Show InChI InChI=1S/C28H34F4N2O2/c1-16-12-33(13-17(2)28(16,36)25-22(30)7-6-8-23(25)31)26(35)21-15-34(27(3,4)5)14-20(21)19-10-9-18(29)11-24(19)32/h6-11,16-17,20-21,36H,12-15H2,1-5H3/t16-,17+,20-,21+,28-/m0/s1
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5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in CHO cells by patch clamp method


J Med Chem 53: 3183-97 (2010)


Article DOI: 10.1021/jm9017866
BindingDB Entry DOI: 10.7270/Q20G3M4T
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50315674
PNG
(((3R,4S)-4-(2,4-difluorophenyl)-1-(pyridin-3-yl)py...)
Show SMILES C[C@H]1CN(C[C@@H](C)[C@]1(O)c1ccccc1)C(=O)[C@H]1CN(C[C@@H]1c1ccc(F)cc1F)c1cccnc1 |r|
Show InChI InChI=1S/C29H31F2N3O2/c1-19-15-34(16-20(2)29(19,36)21-7-4-3-5-8-21)28(35)26-18-33(23-9-6-12-32-14-23)17-25(26)24-11-10-22(30)13-27(24)31/h3-14,19-20,25-26,36H,15-18H2,1-2H3/t19-,20+,25-,26+,29-/m1/s1
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5.10n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in CHO cells by patch clamp method


J Med Chem 53: 3183-97 (2010)


Article DOI: 10.1021/jm9017866
BindingDB Entry DOI: 10.7270/Q20G3M4T
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50315676
PNG
(((3R,4S)-4-(2,4-difluorophenyl)-1-(tetrahydro-2H-p...)
Show SMILES C[C@H]1CN(C[C@@H](C)[C@]1(O)c1ccccc1)C(=O)[C@H]1CN(C[C@@H]1c1ccc(F)cc1F)C1CCOCC1 |r|
Show InChI InChI=1S/C29H36F2N2O3/c1-19-15-33(16-20(2)29(19,35)21-6-4-3-5-7-21)28(34)26-18-32(23-10-12-36-13-11-23)17-25(26)24-9-8-22(30)14-27(24)31/h3-9,14,19-20,23,25-26,35H,10-13,15-18H2,1-2H3/t19-,20+,25-,26+,29-/m1/s1
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>5.30n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in CHO cells by patch clamp method


J Med Chem 53: 3183-97 (2010)


Article DOI: 10.1021/jm9017866
BindingDB Entry DOI: 10.7270/Q20G3M4T
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50305508
PNG
(2-methoxy-5-(3-methyl-5-(4-(o-tolyloxy)piperidin-1...)
Show SMILES COc1ccc(cn1)-n1c(C)nnc1N1CCC(CC1)Oc1ccccc1C
Show InChI InChI=1S/C21H25N5O2/c1-15-6-4-5-7-19(15)28-18-10-12-25(13-11-18)21-24-23-16(2)26(21)17-8-9-20(27-3)22-14-17/h4-9,14,18H,10-13H2,1-3H3
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5.40n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase assay


Bioorg Med Chem Lett 20: 516-20 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.097
BindingDB Entry DOI: 10.7270/Q2MS3SWF
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50305518
PNG
((R)-5-(3-(3-(3,5-difluoro-2-methylphenoxy)pyrrolid...)
Show SMILES COCc1nnc(N2CC[C@H](C2)Oc2cc(F)cc(F)c2C)n1-c1ccc(OC)nc1 |r|
Show InChI InChI=1S/C21H23F2N5O3/c1-13-17(23)8-14(22)9-18(13)31-16-6-7-27(11-16)21-26-25-19(12-29-2)28(21)15-4-5-20(30-3)24-10-15/h4-5,8-10,16H,6-7,11-12H2,1-3H3/t16-/m1/s1
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5.80n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase assay


Bioorg Med Chem Lett 20: 516-20 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.097
BindingDB Entry DOI: 10.7270/Q2MS3SWF
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50315686
PNG
(((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrol...)
Show SMILES C[C@H]1CN(C[C@@H](C)[C@]1(O)c1ccccn1)C(=O)[C@@H]1CN(C[C@H]1c1ccc(F)cc1F)C(C)(C)C |r|
Show InChI InChI=1S/C27H35F2N3O2/c1-17-13-31(14-18(2)27(17,34)24-8-6-7-11-30-24)25(33)22-16-32(26(3,4)5)15-21(22)20-10-9-19(28)12-23(20)29/h6-12,17-18,21-22,34H,13-16H2,1-5H3/t17-,18+,21-,22+,27-/m0/s1
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5.80n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in CHO cells by patch clamp method


J Med Chem 53: 3183-97 (2010)


Article DOI: 10.1021/jm9017866
BindingDB Entry DOI: 10.7270/Q20G3M4T
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50315677
PNG
(((3R,4S)-1-cyclobutyl-4-(2,4-difluorophenyl)pyrrol...)
Show SMILES C[C@H]1CN(C[C@@H](C)[C@]1(O)c1ccccc1)C(=O)[C@H]1CN(C[C@@H]1c1ccc(F)cc1F)C1CCC1 |r|
Show InChI InChI=1S/C28H34F2N2O2/c1-18-14-32(15-19(2)28(18,34)20-7-4-3-5-8-20)27(33)25-17-31(22-9-6-10-22)16-24(25)23-12-11-21(29)13-26(23)30/h3-5,7-8,11-13,18-19,22,24-25,34H,6,9-10,14-17H2,1-2H3/t18-,19+,24-,25+,28-/m1/s1
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5.90n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in CHO cells by patch clamp method


J Med Chem 53: 3183-97 (2010)


Article DOI: 10.1021/jm9017866
BindingDB Entry DOI: 10.7270/Q20G3M4T
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50263857
PNG
((Z)-4-ethoxy-N-(2-oxo-2-(2-(2-oxoindolin-3-ylidene...)
Show SMILES CCOc1ccc(cc1)S(=O)(=O)N(CC(=O)N\N=C1/C(=O)Nc2ccccc12)c1ccccc1
Show InChI InChI=1S/C24H22N4O5S/c1-2-33-18-12-14-19(15-13-18)34(31,32)28(17-8-4-3-5-9-17)16-22(29)26-27-23-20-10-6-7-11-21(20)25-24(23)30/h3-15H,2,16H2,1H3,(H,26,29)(H,25,27,30)
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6n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human oxytocin receptor by cell based beta-lactamase reporter gene assay


Bioorg Med Chem Lett 18: 5242-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.066
BindingDB Entry DOI: 10.7270/Q2833RVK
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50262270
PNG
(2-(4-fluoro-2-methylphenyl)-5-(4-(6-methoxypyridin...)
Show SMILES COc1ccc(cn1)-n1c(C)nnc1-c1cnc(cn1)-c1ccc(F)cc1C
Show InChI InChI=1S/C20H17FN6O/c1-12-8-14(21)4-6-16(12)17-10-23-18(11-22-17)20-26-25-13(2)27(20)15-5-7-19(28-3)24-9-15/h4-11H,1-3H3
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6n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase assay


Bioorg Med Chem Lett 20: 516-20 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.097
BindingDB Entry DOI: 10.7270/Q2MS3SWF
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50315680
PNG
(((3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl)((3...)
Show SMILES C[C@H]1CN(C[C@@H](C)[C@]1(O)c1ccccc1)C(=O)[C@@H]1CNC[C@H]1c1ccc(F)cc1F |r|
Show InChI InChI=1S/C24H28F2N2O2/c1-15-13-28(14-16(2)24(15,30)17-6-4-3-5-7-17)23(29)21-12-27-11-20(21)19-9-8-18(25)10-22(19)26/h3-10,15-16,20-21,27,30H,11-14H2,1-2H3/t15-,16+,20-,21+,24-/m0/s1
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6.70n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in CHO cells by patch clamp method


J Med Chem 53: 3183-97 (2010)


Article DOI: 10.1021/jm9017866
BindingDB Entry DOI: 10.7270/Q20G3M4T
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50378743
PNG
(CHEMBL1204061)
Show SMILES C[C@H]1CN(C[C@@H](C)[C@]1(O)c1ccc(F)cc1)C(=O)[C@@H]1CN(C[C@H]1c1ccc(F)cc1F)C(C)(C)C |r|
Show InChI InChI=1S/C28H35F3N2O2/c1-17-13-32(14-18(2)28(17,35)19-6-8-20(29)9-7-19)26(34)24-16-33(27(3,4)5)15-23(24)22-11-10-21(30)12-25(22)31/h6-12,17-18,23-24,35H,13-16H2,1-5H3/t17-,18+,23-,24+,28-/m0/s1
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7.90n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in CHO cells by patch clamp method


J Med Chem 53: 3183-97 (2010)


Article DOI: 10.1021/jm9017866
BindingDB Entry DOI: 10.7270/Q20G3M4T
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50315681
PNG
(((3S,4R)-4-(2,4-difluorophenyl)-1-isopropylpyrroli...)
Show SMILES CC(C)N1C[C@H]([C@@H](C1)c1ccc(F)cc1F)C(=O)N1C[C@H](C)[C@](O)([C@H](C)C1)c1ccccc1 |r|
Show InChI InChI=1S/C27H34F2N2O2/c1-17(2)30-15-23(22-11-10-21(28)12-25(22)29)24(16-30)26(32)31-13-18(3)27(33,19(4)14-31)20-8-6-5-7-9-20/h5-12,17-19,23-24,33H,13-16H2,1-4H3/t18-,19+,23-,24+,27-/m0/s1
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>7.90n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in CHO cells by patch clamp method


J Med Chem 53: 3183-97 (2010)


Article DOI: 10.1021/jm9017866
BindingDB Entry DOI: 10.7270/Q20G3M4T
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50140219
PNG
(1-(4-Chloro-phenyl)-5-cyano-2-(2,4-dichloro-phenyl...)
Show SMILES Clc1ccc(cc1)-n1c(nc(C(=O)NN2CC3CCCC3C2)c1C#N)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C24H20Cl3N5O/c25-16-4-7-18(8-5-16)32-21(11-28)22(29-23(32)19-9-6-17(26)10-20(19)27)24(33)30-31-12-14-2-1-3-15(14)13-31/h4-10,14-15H,1-3,12-13H2,(H,30,33)
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9n/an/an/an/an/an/an/an/a



Neurocrine Biosciences Inc.

Curated by ChEMBL


Assay Description
Evaluated for binding affinity towards human Cannabinoid receptor 1


Bioorg Med Chem Lett 14: 1151-4 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.068
BindingDB Entry DOI: 10.7270/Q2MW2GKB
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50315679
PNG
(((3R,4S)-1-cyclopropyl-4-(2,4-difluorophenyl)pyrro...)
Show SMILES C[C@H]1CN(C[C@@H](C)[C@]1(O)c1ccccc1)C(=O)[C@H]1CN(C[C@@H]1c1ccc(F)cc1F)C1CC1 |r|
Show InChI InChI=1S/C27H32F2N2O2/c1-17-13-31(14-18(2)27(17,33)19-6-4-3-5-7-19)26(32)24-16-30(21-9-10-21)15-23(24)22-11-8-20(28)12-25(22)29/h3-8,11-12,17-18,21,23-24,33H,9-10,13-16H2,1-2H3/t17-,18+,23-,24+,27-/m1/s1
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>9.20n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in CHO cells by patch clamp method


J Med Chem 53: 3183-97 (2010)


Article DOI: 10.1021/jm9017866
BindingDB Entry DOI: 10.7270/Q20G3M4T
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50305506
PNG
(5-(3-(3-(2-chloro-4-fluorophenoxy)azetidin-1-yl)-5...)
Show SMILES COCc1nnc(N2CC(C2)Oc2ccc(F)cc2Cl)n1-c1ccc(OC)nc1
Show InChI InChI=1S/C19H19ClFN5O3/c1-27-11-17-23-24-19(26(17)13-4-6-18(28-2)22-8-13)25-9-14(10-25)29-16-5-3-12(21)7-15(16)20/h3-8,14H,9-11H2,1-2H3
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9.5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase assay


Bioorg Med Chem Lett 20: 516-20 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.097
BindingDB Entry DOI: 10.7270/Q2MS3SWF
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50315669
PNG
(((3R,4S)-4-(2,4-difluorophenyl)-1-(pyrimidin-4-yl)...)
Show SMILES C[C@H]1CN(C[C@@H](C)[C@]1(O)c1ccccc1)C(=O)[C@H]1CN(C[C@@H]1c1ccc(F)cc1F)c1ccncn1 |r|
Show InChI InChI=1S/C28H30F2N4O2/c1-18-13-34(14-19(2)28(18,36)20-6-4-3-5-7-20)27(35)24-16-33(26-10-11-31-17-32-26)15-23(24)22-9-8-21(29)12-25(22)30/h3-12,17-19,23-24,36H,13-16H2,1-2H3/t18-,19+,23-,24+,28-/m1/s1
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>10n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in CHO cells by patch clamp method


J Med Chem 53: 3183-97 (2010)


Article DOI: 10.1021/jm9017866
BindingDB Entry DOI: 10.7270/Q20G3M4T
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50315673
PNG
(((3R,4S)-4-(2,4-difluorophenyl)-1-(pyridazin-3-yl)...)
Show SMILES C[C@H]1CN(C[C@@H](C)[C@]1(O)c1ccccc1)C(=O)[C@H]1CN(C[C@@H]1c1ccc(F)cc1F)c1cccnn1 |r|
Show InChI InChI=1S/C28H30F2N4O2/c1-18-14-34(15-19(2)28(18,36)20-7-4-3-5-8-20)27(35)24-17-33(26-9-6-12-31-32-26)16-23(24)22-11-10-21(29)13-25(22)30/h3-13,18-19,23-24,36H,14-17H2,1-2H3/t18-,19+,23-,24+,28-/m1/s1
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>10n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in CHO cells by patch clamp method


J Med Chem 53: 3183-97 (2010)


Article DOI: 10.1021/jm9017866
BindingDB Entry DOI: 10.7270/Q20G3M4T
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50378748
PNG
(CHEMBL1204054)
Show SMILES CCC[C@]1(O)[C@@H](C)CN(C[C@H]1C)C(=O)[C@H]1CN(C[C@@H]1c1ccc(F)cc1F)c1cccnn1 |r|
Show InChI InChI=1S/C25H32F2N4O2/c1-4-9-25(33)16(2)12-31(13-17(25)3)24(32)21-15-30(23-6-5-10-28-29-23)14-20(21)19-8-7-18(26)11-22(19)27/h5-8,10-11,16-17,20-21,33H,4,9,12-15H2,1-3H3/t16-,17+,20-,21+,25-/m1/s1
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>10n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in CHO cells by patch clamp method


J Med Chem 53: 3183-97 (2010)


Article DOI: 10.1021/jm9017866
BindingDB Entry DOI: 10.7270/Q20G3M4T
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50315673
PNG
(((3R,4S)-4-(2,4-difluorophenyl)-1-(pyridazin-3-yl)...)
Show SMILES C[C@H]1CN(C[C@@H](C)[C@]1(O)c1ccccc1)C(=O)[C@H]1CN(C[C@@H]1c1ccc(F)cc1F)c1cccnn1 |r|
Show InChI InChI=1S/C28H30F2N4O2/c1-18-14-34(15-19(2)28(18,36)20-7-4-3-5-8-20)27(35)24-17-33(26-9-6-12-31-32-26)16-23(24)22-11-10-21(29)13-25(22)30/h3-13,18-19,23-24,36H,14-17H2,1-2H3/t18-,19+,23-,24+,28-/m1/s1
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10n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H] melanocortin-2 from human recombinant MC4 receptor expressed in CHO cells by scintillation counting


J Med Chem 53: 3183-97 (2010)


Article DOI: 10.1021/jm9017866
BindingDB Entry DOI: 10.7270/Q20G3M4T
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50315692
PNG
(CHEMBL1090488 | CHEMBL1204059)
Show SMILES C[C@H]1CN(C[C@@H](C)[C@]1(O)c1ccccc1)C(=O)[C@@H]1CN(C[C@H]1c1ccc(F)cc1F)C(C)(C)C |r|
Show InChI InChI=1S/C28H36F2N2O2/c1-18-14-31(15-19(2)28(18,34)20-9-7-6-8-10-20)26(33)24-17-32(27(3,4)5)16-23(24)22-12-11-21(29)13-25(22)30/h6-13,18-19,23-24,34H,14-17H2,1-5H3/t18-,19+,23-,24+,28-/m0/s1
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>10n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in CHO cells by patch clamp method


J Med Chem 53: 3183-97 (2010)


Article DOI: 10.1021/jm9017866
BindingDB Entry DOI: 10.7270/Q20G3M4T
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50315691
PNG
(((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrol...)
Show SMILES C[C@H]1CN(C[C@@H](C)[C@]1(O)c1ccc(Cl)cc1)C(=O)[C@@H]1CN(C[C@H]1c1ccc(F)cc1F)C(C)(C)C |r|
Show InChI InChI=1S/C28H35ClF2N2O2/c1-17-13-32(14-18(2)28(17,35)19-6-8-20(29)9-7-19)26(34)24-16-33(27(3,4)5)15-23(24)22-11-10-21(30)12-25(22)31/h6-12,17-18,23-24,35H,13-16H2,1-5H3/t17-,18+,23-,24+,28-/m0/s1
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>10n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in CHO cells by patch clamp method


J Med Chem 53: 3183-97 (2010)


Article DOI: 10.1021/jm9017866
BindingDB Entry DOI: 10.7270/Q20G3M4T
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50378747
PNG
(CHEMBL1204056)
Show SMILES C[C@H]1CN(C[C@@H](C)[C@]1(O)C1CC1)C(=O)[C@H]1CN(C[C@@H]1c1ccc(F)cc1F)c1cccnn1 |r|
Show InChI InChI=1S/C25H30F2N4O2/c1-15-11-31(12-16(2)25(15,33)17-5-6-17)24(32)21-14-30(23-4-3-9-28-29-23)13-20(21)19-8-7-18(26)10-22(19)27/h3-4,7-10,15-17,20-21,33H,5-6,11-14H2,1-2H3/t15-,16+,20-,21+,25-/m1/s1
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>10n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in CHO cells by patch clamp method


J Med Chem 53: 3183-97 (2010)


Article DOI: 10.1021/jm9017866
BindingDB Entry DOI: 10.7270/Q20G3M4T
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50140222
PNG
(5-Bromo-1-(4-chloro-phenyl)-2-(2,4-dichloro-phenyl...)
Show SMILES Clc1ccc(cc1)-n1c(Br)c(nc1-c1ccc(Cl)cc1Cl)C(=O)NN1CC2CCCC2C1
Show InChI InChI=1S/C23H20BrCl3N4O/c24-21-20(23(32)29-30-11-13-2-1-3-14(13)12-30)28-22(18-9-6-16(26)10-19(18)27)31(21)17-7-4-15(25)5-8-17/h4-10,13-14H,1-3,11-12H2,(H,29,32)
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11n/an/an/an/an/an/an/an/a



Neurocrine Biosciences Inc.

Curated by ChEMBL


Assay Description
Evaluated for binding affinity towards human Cannabinoid receptor 1


Bioorg Med Chem Lett 14: 1151-4 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.068
BindingDB Entry DOI: 10.7270/Q2MW2GKB
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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12n/an/an/an/an/an/an/an/a



Neurocrine Biosciences Inc.

Curated by ChEMBL


Assay Description
Evaluated for binding affinity towards human Cannabinoid receptor 1


Bioorg Med Chem Lett 14: 1151-4 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.068
BindingDB Entry DOI: 10.7270/Q2MW2GKB
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50140215
PNG
(5-(4-Chloro-phenyl)-1-(2,4-dichloro-phenyl)-4-meth...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCCC1
Show InChI InChI=1S/C23H23Cl3N4O/c1-15-21(23(31)28-29-12-4-2-3-5-13-29)27-30(20-11-10-18(25)14-19(20)26)22(15)16-6-8-17(24)9-7-16/h6-11,14H,2-5,12-13H2,1H3,(H,28,31)
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14n/an/an/an/an/an/an/an/a



Neurocrine Biosciences Inc.

Curated by ChEMBL


Assay Description
Evaluated for binding affinity towards human Cannabinoid receptor 1


Bioorg Med Chem Lett 14: 1151-4 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.068
BindingDB Entry DOI: 10.7270/Q2MW2GKB
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50140232
PNG
(1-(4-Chloro-phenyl)-2-(2,4-dichloro-phenyl)-5-meth...)
Show SMILES Cc1c(nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1)C(=O)NN1CC2CCCC2C1
Show InChI InChI=1S/C24H23Cl3N4O/c1-14-22(24(32)29-30-12-15-3-2-4-16(15)13-30)28-23(20-10-7-18(26)11-21(20)27)31(14)19-8-5-17(25)6-9-19/h5-11,15-16H,2-4,12-13H2,1H3,(H,29,32)
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14n/an/an/an/an/an/an/an/a



Neurocrine Biosciences Inc.

Curated by ChEMBL


Assay Description
Evaluated for binding affinity towards human Cannabinoid receptor 1


Bioorg Med Chem Lett 14: 1151-4 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.068
BindingDB Entry DOI: 10.7270/Q2MW2GKB
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50305524
PNG
(5-(3-(3-(4-fluoro-2-methylphenoxy)azetidin-1-yl)-5...)
Show SMILES COc1ccc(cn1)-n1c(C)nnc1N1CC(C1)Oc1ccc(F)cc1C
Show InChI InChI=1S/C19H20FN5O2/c1-12-8-14(20)4-6-17(12)27-16-10-24(11-16)19-23-22-13(2)25(19)15-5-7-18(26-3)21-9-15/h4-9,16H,10-11H2,1-3H3
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17.5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase assay


Bioorg Med Chem Lett 20: 516-20 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.097
BindingDB Entry DOI: 10.7270/Q2MS3SWF
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50305517
PNG
((R)-5-(3-(3-(4-fluoro-2-methylphenoxy)pyrrolidin-1...)
Show SMILES COCc1nnc(N2CC[C@H](C2)Oc2ccc(F)cc2C)n1-c1ccc(OC)nc1 |r|
Show InChI InChI=1S/C21H24FN5O3/c1-14-10-15(22)4-6-18(14)30-17-8-9-26(12-17)21-25-24-19(13-28-2)27(21)16-5-7-20(29-3)23-11-16/h4-7,10-11,17H,8-9,12-13H2,1-3H3/t17-/m1/s1
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17.9n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase assay


Bioorg Med Chem Lett 20: 516-20 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.097
BindingDB Entry DOI: 10.7270/Q2MS3SWF
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50305526
PNG
(5-(3-(3-(4-fluoro-2-methylphenoxy)azetidin-1-yl)-5...)
Show SMILES COCc1nnc(N2CC(C2)Oc2ccc(F)cc2C)n1-c1ccc(OC)nc1
Show InChI InChI=1S/C20H22FN5O3/c1-13-8-14(21)4-6-17(13)29-16-10-25(11-16)20-24-23-18(12-27-2)26(20)15-5-7-19(28-3)22-9-15/h4-9,16H,10-12H2,1-3H3
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18.4n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase assay


Bioorg Med Chem Lett 20: 516-20 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.097
BindingDB Entry DOI: 10.7270/Q2MS3SWF
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50263914
PNG
(5-(3-(4-ethoxy-3-methylphenyl)-5-((2-methoxyethoxy...)
Show SMILES CCOc1ccc(cc1C)-c1nnc(COCCOC)n1-c1ccc(OC)nc1
Show InChI InChI=1S/C21H26N4O4/c1-5-29-18-8-6-16(12-15(18)2)21-24-23-19(14-28-11-10-26-3)25(21)17-7-9-20(27-4)22-13-17/h6-9,12-13H,5,10-11,14H2,1-4H3
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19n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human oxytocin receptor by cell based beta-lactamase reporter gene assay


Bioorg Med Chem Lett 18: 5242-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.066
BindingDB Entry DOI: 10.7270/Q2833RVK
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50029747
PNG
((4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(2S...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C77H109N21O19S/c1-42(2)64(65(79)106)97-75(116)61-20-13-30-98(61)76(117)54(18-10-11-28-78)88-62(103)38-85-66(107)57(34-46-36-84-50-17-9-8-16-49(46)50)94-67(108)51(19-12-29-83-77(80)81)89-70(111)55(32-44-14-6-5-7-15-44)92-72(113)58(35-47-37-82-41-86-47)95-68(109)52(25-26-63(104)105)90-69(110)53(27-31-118-4)91-74(115)60(40-100)96-71(112)56(33-45-21-23-48(102)24-22-45)93-73(114)59(39-99)87-43(3)101/h5-9,14-17,21-24,36-37,41-42,51-61,64,84,99-100,102H,10-13,18-20,25-35,38-40,78H2,1-4H3,(H2,79,106)(H,82,86)(H,85,107)(H,87,101)(H,88,103)(H,89,111)(H,90,110)(H,91,115)(H,92,113)(H,93,114)(H,94,108)(H,95,109)(H,96,112)(H,97,116)(H,104,105)(H4,80,81,83)/t51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,64-/m0/s1
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21n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H] melanocortin-2 from human recombinant MC4 receptor expressed in CHO cells by scintillation counting


J Med Chem 53: 3183-97 (2010)


Article DOI: 10.1021/jm9017866
BindingDB Entry DOI: 10.7270/Q20G3M4T
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50305508
PNG
(2-methoxy-5-(3-methyl-5-(4-(o-tolyloxy)piperidin-1...)
Show SMILES COc1ccc(cn1)-n1c(C)nnc1N1CCC(CC1)Oc1ccccc1C
Show InChI InChI=1S/C21H25N5O2/c1-15-6-4-5-7-19(15)28-18-10-12-25(13-11-18)21-24-23-16(2)26(21)17-8-9-20(27-3)22-14-17/h4-9,14,18H,10-13H2,1-3H3
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21.6n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned vasopressin V1a receptor by cell based beta lactamase assay


Bioorg Med Chem Lett 20: 516-20 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.097
BindingDB Entry DOI: 10.7270/Q2MS3SWF
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50305512
PNG
(2-methoxy-5-(3-(methoxymethyl)-5-(4-(o-tolyloxy)pi...)
Show SMILES COCc1nnc(N2CCC(CC2)Oc2ccccc2C)n1-c1ccc(OC)nc1
Show InChI InChI=1S/C22H27N5O3/c1-16-6-4-5-7-19(16)30-18-10-12-26(13-11-18)22-25-24-20(15-28-2)27(22)17-8-9-21(29-3)23-14-17/h4-9,14,18H,10-13,15H2,1-3H3
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24.4n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned vasopressin V1a receptor by cell based beta lactamase assay


Bioorg Med Chem Lett 20: 516-20 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.097
BindingDB Entry DOI: 10.7270/Q2MS3SWF
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50315692
PNG
(CHEMBL1090488 | CHEMBL1204059)
Show SMILES C[C@H]1CN(C[C@@H](C)[C@]1(O)c1ccccc1)C(=O)[C@@H]1CN(C[C@H]1c1ccc(F)cc1F)C(C)(C)C |r|
Show InChI InChI=1S/C28H36F2N2O2/c1-18-14-31(15-19(2)28(18,34)20-9-7-6-8-10-20)26(33)24-17-32(27(3,4)5)16-23(24)22-12-11-21(29)13-25(22)30/h6-13,18-19,23-24,34H,14-17H2,1-5H3/t18-,19+,23-,24+,28-/m0/s1
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27n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H] melanocortin-2 from human recombinant MC4 receptor expressed in CHO cells by scintillation counting


J Med Chem 53: 3183-97 (2010)


Article DOI: 10.1021/jm9017866
BindingDB Entry DOI: 10.7270/Q20G3M4T
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM85530
PNG
(Nor-d-fenfluramine | Nor-dexfenfluramine | Norfenf...)
Show SMILES C[C@H](N)Cc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C10H12F3N/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7H,5,14H2,1H3/t7-/m0/s1
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27n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Research Laboratories

Curated by PDSP Ki Database




Mol Pharmacol 57: 75-81 (2000)


BindingDB Entry DOI: 10.7270/Q2P26WPH
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50263856
PNG
(5-(3-(4-ethoxy-3-methylphenyl)-5-(ethoxymethyl)-4H...)
Show SMILES CCOCc1nnc(-c2ccc(OCC)c(C)c2)n1-c1ccc(OC)nc1
Show InChI InChI=1S/C20H24N4O3/c1-5-26-13-18-22-23-20(15-7-9-17(27-6-2)14(3)11-15)24(18)16-8-10-19(25-4)21-12-16/h7-12H,5-6,13H2,1-4H3
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28n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human oxytocin receptor by cell based beta-lactamase reporter gene assay


Bioorg Med Chem Lett 18: 5242-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.066
BindingDB Entry DOI: 10.7270/Q2833RVK
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50305523
PNG
(5-(3-(3-(2-chloro-4-fluorophenoxy)azetidin-1-yl)-5...)
Show SMILES COc1ccc(cn1)-n1c(C)nnc1N1CC(C1)Oc1ccc(F)cc1Cl
Show InChI InChI=1S/C18H17ClFN5O2/c1-11-22-23-18(25(11)13-4-6-17(26-2)21-8-13)24-9-14(10-24)27-16-5-3-12(20)7-15(16)19/h3-8,14H,9-10H2,1-2H3
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28.4n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase assay


Bioorg Med Chem Lett 20: 516-20 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.097
BindingDB Entry DOI: 10.7270/Q2MS3SWF
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50305516
PNG
((R)-2-methoxy-5-(3-(methoxymethyl)-5-(3-(o-tolylox...)
Show SMILES COCc1nnc(N2CC[C@H](C2)Oc2ccccc2C)n1-c1ccc(OC)nc1 |r|
Show InChI InChI=1S/C21H25N5O3/c1-15-6-4-5-7-18(15)29-17-10-11-25(13-17)21-24-23-19(14-27-2)26(21)16-8-9-20(28-3)22-12-16/h4-9,12,17H,10-11,13-14H2,1-3H3/t17-/m1/s1
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28.5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase assay


Bioorg Med Chem Lett 20: 516-20 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.097
BindingDB Entry DOI: 10.7270/Q2MS3SWF
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50140218
PNG
(1-(4-Chloro-phenyl)-5-(2,4-dichloro-phenyl)-1H-[1,...)
Show SMILES Clc1ccc(cc1)-n1nc(nc1-c1ccc(Cl)cc1Cl)C(=O)NC1CCN(Cc2ccccc2)C1
Show InChI InChI=1S/C26H22Cl3N5O/c27-18-6-9-21(10-7-18)34-25(22-11-8-19(28)14-23(22)29)31-24(32-34)26(35)30-20-12-13-33(16-20)15-17-4-2-1-3-5-17/h1-11,14,20H,12-13,15-16H2,(H,30,35)
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29n/an/an/an/an/an/an/an/a



Neurocrine Biosciences Inc.

Curated by ChEMBL


Assay Description
Evaluated for binding affinity towards human Cannabinoid receptor 1


Bioorg Med Chem Lett 14: 1151-4 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.068
BindingDB Entry DOI: 10.7270/Q2MW2GKB
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50305515
PNG
((R)-5-(3-(3-(4-fluoro-2-methylphenoxy)pyrrolidin-1...)
Show SMILES COc1ccc(cn1)-n1c(C)nnc1N1CC[C@H](C1)Oc1ccc(F)cc1C |r|
Show InChI InChI=1S/C20H22FN5O2/c1-13-10-15(21)4-6-18(13)28-17-8-9-25(12-17)20-24-23-14(2)26(20)16-5-7-19(27-3)22-11-16/h4-7,10-11,17H,8-9,12H2,1-3H3/t17-/m1/s1
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31.8n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase assay


Bioorg Med Chem Lett 20: 516-20 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.097
BindingDB Entry DOI: 10.7270/Q2MS3SWF
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50140216
PNG
(CHEMBL416535 | [5-(4-Chloro-phenyl)-1-(2,4-dichlor...)
Show SMILES FC(F)(F)c1cccc(c1)N1CCN(CC1)C(=O)c1nc(-c2ccc(Cl)cc2)n(n1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C26H19Cl3F3N5O/c27-18-6-4-16(5-7-18)24-33-23(34-37(24)22-9-8-19(28)15-21(22)29)25(38)36-12-10-35(11-13-36)20-3-1-2-17(14-20)26(30,31)32/h1-9,14-15H,10-13H2
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32n/an/an/an/an/an/an/an/a



Neurocrine Biosciences Inc.

Curated by ChEMBL


Assay Description
Evaluated for binding affinity towards human Cannabinoid receptor 1


Bioorg Med Chem Lett 14: 1151-4 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.068
BindingDB Entry DOI: 10.7270/Q2MW2GKB
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50305522
PNG
(5-(3-(3-(2-chlorophenoxy)azetidin-1-yl)-5-(methoxy...)
Show SMILES COCc1nnc(N2CC(C2)Oc2ccccc2Cl)n1-c1ccc(OC)nc1
Show InChI InChI=1S/C19H20ClN5O3/c1-26-12-17-22-23-19(25(17)13-7-8-18(27-2)21-9-13)24-10-14(11-24)28-16-6-4-3-5-15(16)20/h3-9,14H,10-12H2,1-2H3
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32.5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase assay


Bioorg Med Chem Lett 20: 516-20 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.097
BindingDB Entry DOI: 10.7270/Q2MS3SWF
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50140234
PNG
(1-(4-Chloro-phenyl)-2-(2,4-dichloro-phenyl)-5-meth...)
Show SMILES Cc1c(nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1)C(=O)NCCc1ccc(Cl)cc1
Show InChI InChI=1S/C25H19Cl4N3O/c1-15-23(25(33)30-13-12-16-2-4-17(26)5-3-16)31-24(21-11-8-19(28)14-22(21)29)32(15)20-9-6-18(27)7-10-20/h2-11,14H,12-13H2,1H3,(H,30,33)
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33n/an/an/an/an/an/an/an/a



Neurocrine Biosciences Inc.

Curated by ChEMBL


Assay Description
Evaluated for binding affinity towards human Cannabinoid receptor 1


Bioorg Med Chem Lett 14: 1151-4 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.068
BindingDB Entry DOI: 10.7270/Q2MW2GKB
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50305514
PNG
((R)-2-methoxy-5-(3-methyl-5-(3-(o-tolyloxy)pyrroli...)
Show SMILES COc1ccc(cn1)-n1c(C)nnc1N1CC[C@H](C1)Oc1ccccc1C |r|
Show InChI InChI=1S/C20H23N5O2/c1-14-6-4-5-7-18(14)27-17-10-11-24(13-17)20-23-22-15(2)25(20)16-8-9-19(26-3)21-12-16/h4-9,12,17H,10-11,13H2,1-3H3/t17-/m1/s1
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35.9n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase assay


Bioorg Med Chem Lett 20: 516-20 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.097
BindingDB Entry DOI: 10.7270/Q2MS3SWF
More data for this
Ligand-Target Pair
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