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Compile Data Set for Download or QSAR

Found 21 hits Enz. Inhib. hit(s) with all data for entry = 50031467   
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


(Homo sapiens (Human))
BDBM50313813
PNG
(CHEMBL1077300 | N-ethyl-3-(3-fluoro-2-methylphenox...)
Show SMILES CCN(C(=O)N1CC(C1)Oc1cccc(F)c1C)c1ccc(OC)nc1
Show InChI InChI=1S/C19H22FN3O3/c1-4-23(14-8-9-18(25-3)21-10-14)19(24)22-11-15(12-22)26-17-7-5-6-16(20)13(17)2/h5-10,15H,4,11-12H2,1-3H3
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13.9n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human oxytocin receptor expressed in CHO cells by beta lactamase assay


Bioorg Med Chem Lett 20: 1851-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.143
BindingDB Entry DOI: 10.7270/Q2K074F1
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
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 oxytocin receptor expressed in CHO cells by beta lactamase assay


Bioorg Med Chem Lett 20: 1851-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.143
BindingDB Entry DOI: 10.7270/Q2K074F1
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50313817
PNG
(5-(3-(3-(3-fluoro-2-methylphenoxy)azetidin-1-yl)-5...)
Show SMILES COc1ccc(cn1)-n1c(C)nnc1N1CC(C1)Oc1cccc(F)c1C
Show InChI InChI=1S/C19H20FN5O2/c1-12-16(20)5-4-6-17(12)27-15-10-24(11-15)19-23-22-13(2)25(19)14-7-8-18(26-3)21-9-14/h4-9,15H,10-11H2,1-3H3
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19.7n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human oxytocin receptor expressed in CHO cells by beta lactamase assay


Bioorg Med Chem Lett 20: 1851-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.143
BindingDB Entry DOI: 10.7270/Q2K074F1
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
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 oxytocin receptor expressed in CHO cells by beta lactamase assay


Bioorg Med Chem Lett 20: 1851-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.143
BindingDB Entry DOI: 10.7270/Q2K074F1
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50313812
PNG
(3-(3,5-difluoro-2-methylphenoxy)-N-ethyl-N-(6-meth...)
Show SMILES CCN(C(=O)N1CC(C1)Oc1cc(F)cc(F)c1C)c1ccc(OC)nc1
Show InChI InChI=1S/C19H21F2N3O3/c1-4-24(14-5-6-18(26-3)22-9-14)19(25)23-10-15(11-23)27-17-8-13(20)7-16(21)12(17)2/h5-9,15H,4,10-11H2,1-3H3
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36.7n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human oxytocin receptor expressed in CHO cells by beta lactamase assay


Bioorg Med Chem Lett 20: 1851-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.143
BindingDB Entry DOI: 10.7270/Q2K074F1
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50313816
PNG
(5-(3-(3-(3,5-difluoro-2-methylphenoxy)azetidin-1-y...)
Show SMILES COc1ccc(cn1)-n1c(C)nnc1N1CC(C1)Oc1cc(F)cc(F)c1C
Show InChI InChI=1S/C19H19F2N5O2/c1-11-16(21)6-13(20)7-17(11)28-15-9-25(10-15)19-24-23-12(2)26(19)14-4-5-18(27-3)22-8-14/h4-8,15H,9-10H2,1-3H3
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41.4n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human oxytocin receptor expressed in CHO cells by beta lactamase assay


Bioorg Med Chem Lett 20: 1851-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.143
BindingDB Entry DOI: 10.7270/Q2K074F1
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50313815
PNG
(CHEMBL1094050 | N-ethyl-3-(4-fluoro-2-methylphenox...)
Show SMILES CCN(C(=O)N1CC(C1)Oc1ccc(F)cc1C)c1ccc(OC)nc1
Show InChI InChI=1S/C19H22FN3O3/c1-4-23(15-6-8-18(25-3)21-10-15)19(24)22-11-16(12-22)26-17-7-5-14(20)9-13(17)2/h5-10,16H,4,11-12H2,1-3H3
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43n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human oxytocin receptor expressed in CHO cells by beta lactamase assay


Bioorg Med Chem Lett 20: 1851-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.143
BindingDB Entry DOI: 10.7270/Q2K074F1
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50313814
PNG
(3-(2-chloro-4-fluorophenoxy)-N-ethyl-N-(6-methoxyp...)
Show SMILES CCN(C(=O)N1CC(C1)Oc1ccc(F)cc1Cl)c1ccc(OC)nc1
Show InChI InChI=1S/C18H19ClFN3O3/c1-3-23(13-5-7-17(25-2)21-9-13)18(24)22-10-14(11-22)26-16-6-4-12(20)8-15(16)19/h4-9,14H,3,10-11H2,1-2H3
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48.4n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human oxytocin receptor expressed in CHO cells by beta lactamase assay


Bioorg Med Chem Lett 20: 1851-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.143
BindingDB Entry DOI: 10.7270/Q2K074F1
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50313811
PNG
(3-(2-chloro-4-fluorophenoxy)-N-(6-methoxypyridin-3...)
Show SMILES COc1ccc(cn1)N(C)C(=O)N1CC(C1)Oc1ccc(F)cc1Cl
Show InChI InChI=1S/C17H17ClFN3O3/c1-21(12-4-6-16(24-2)20-8-12)17(23)22-9-13(10-22)25-15-5-3-11(19)7-14(15)18/h3-8,13H,9-10H2,1-2H3
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67.2n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human oxytocin receptor expressed in CHO cells by beta lactamase assay


Bioorg Med Chem Lett 20: 1851-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.143
BindingDB Entry DOI: 10.7270/Q2K074F1
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50313810
PNG
(3-(4-fluoro-2-methylphenoxy)-N-(6-methoxypyridin-3...)
Show SMILES COc1ccc(cn1)N(C)C(=O)N1CC(C1)Oc1ccc(F)cc1C
Show InChI InChI=1S/C18H20FN3O3/c1-12-8-13(19)4-6-16(12)25-15-10-22(11-15)18(23)21(2)14-5-7-17(24-3)20-9-14/h4-9,15H,10-11H2,1-3H3
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112n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human oxytocin receptor expressed in CHO cells by beta lactamase assay


Bioorg Med Chem Lett 20: 1851-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.143
BindingDB Entry DOI: 10.7270/Q2K074F1
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50313808
PNG
(3-(3-fluoro-2-methylphenoxy)-N-(6-methoxypyridin-3...)
Show SMILES COc1ccc(cn1)N(C)C(=O)N1CC(C1)Oc1cccc(F)c1C
Show InChI InChI=1S/C18H20FN3O3/c1-12-15(19)5-4-6-16(12)25-14-10-22(11-14)18(23)21(2)13-7-8-17(24-3)20-9-13/h4-9,14H,10-11H2,1-3H3
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159n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human oxytocin receptor expressed in CHO cells by beta lactamase assay


Bioorg Med Chem Lett 20: 1851-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.143
BindingDB Entry DOI: 10.7270/Q2K074F1
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50313809
PNG
(3-(3,5-difluoro-2-methylphenoxy)-N-(6-methoxypyrid...)
Show SMILES COc1ccc(cn1)N(C)C(=O)N1CC(C1)Oc1cc(F)cc(F)c1C
Show InChI InChI=1S/C18H19F2N3O3/c1-11-15(20)6-12(19)7-16(11)26-14-9-23(10-14)18(24)22(2)13-4-5-17(25-3)21-8-13/h4-8,14H,9-10H2,1-3H3
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237n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human oxytocin receptor expressed in CHO cells by beta lactamase assay


Bioorg Med Chem Lett 20: 1851-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.143
BindingDB Entry DOI: 10.7270/Q2K074F1
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
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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608n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human vasopressin V1A receptor


Bioorg Med Chem Lett 20: 1851-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.143
BindingDB Entry DOI: 10.7270/Q2K074F1
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50313811
PNG
(3-(2-chloro-4-fluorophenoxy)-N-(6-methoxypyridin-3...)
Show SMILES COc1ccc(cn1)N(C)C(=O)N1CC(C1)Oc1ccc(F)cc1Cl
Show InChI InChI=1S/C17H17ClFN3O3/c1-21(12-4-6-16(24-2)20-8-12)17(23)22-9-13(10-22)25-15-5-3-11(19)7-14(15)18/h3-8,13H,9-10H2,1-2H3
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779n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human vasopressin V1A receptor


Bioorg Med Chem Lett 20: 1851-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.143
BindingDB Entry DOI: 10.7270/Q2K074F1
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50313810
PNG
(3-(4-fluoro-2-methylphenoxy)-N-(6-methoxypyridin-3...)
Show SMILES COc1ccc(cn1)N(C)C(=O)N1CC(C1)Oc1ccc(F)cc1C
Show InChI InChI=1S/C18H20FN3O3/c1-12-8-13(19)4-6-16(12)25-15-10-22(11-15)18(23)21(2)14-5-7-17(24-3)20-9-14/h4-9,15H,10-11H2,1-3H3
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1.30E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human vasopressin V1A receptor


Bioorg Med Chem Lett 20: 1851-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.143
BindingDB Entry DOI: 10.7270/Q2K074F1
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
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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2.40E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human vasopressin V1A receptor


Bioorg Med Chem Lett 20: 1851-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.143
BindingDB Entry DOI: 10.7270/Q2K074F1
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50313817
PNG
(5-(3-(3-(3-fluoro-2-methylphenoxy)azetidin-1-yl)-5...)
Show SMILES COc1ccc(cn1)-n1c(C)nnc1N1CC(C1)Oc1cccc(F)c1C
Show InChI InChI=1S/C19H20FN5O2/c1-12-16(20)5-4-6-17(12)27-15-10-24(11-15)19-23-22-13(2)25(19)14-7-8-18(26-3)21-9-14/h4-9,15H,10-11H2,1-3H3
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>4.20E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human vasopressin V1A receptor


Bioorg Med Chem Lett 20: 1851-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.143
BindingDB Entry DOI: 10.7270/Q2K074F1
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50313816
PNG
(5-(3-(3-(3,5-difluoro-2-methylphenoxy)azetidin-1-y...)
Show SMILES COc1ccc(cn1)-n1c(C)nnc1N1CC(C1)Oc1cc(F)cc(F)c1C
Show InChI InChI=1S/C19H19F2N5O2/c1-11-16(21)6-13(20)7-17(11)28-15-9-25(10-15)19-24-23-12(2)26(19)14-4-5-18(27-3)22-8-14/h4-8,15H,9-10H2,1-3H3
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>4.20E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human vasopressin V1A receptor


Bioorg Med Chem Lett 20: 1851-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.143
BindingDB Entry DOI: 10.7270/Q2K074F1
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50313813
PNG
(CHEMBL1077300 | N-ethyl-3-(3-fluoro-2-methylphenox...)
Show SMILES CCN(C(=O)N1CC(C1)Oc1cccc(F)c1C)c1ccc(OC)nc1
Show InChI InChI=1S/C19H22FN3O3/c1-4-23(14-8-9-18(25-3)21-10-14)19(24)22-11-15(12-22)26-17-7-5-6-16(20)13(17)2/h5-10,15H,4,11-12H2,1-3H3
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>4.20E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human vasopressin V1A receptor


Bioorg Med Chem Lett 20: 1851-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.143
BindingDB Entry DOI: 10.7270/Q2K074F1
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50313809
PNG
(3-(3,5-difluoro-2-methylphenoxy)-N-(6-methoxypyrid...)
Show SMILES COc1ccc(cn1)N(C)C(=O)N1CC(C1)Oc1cc(F)cc(F)c1C
Show InChI InChI=1S/C18H19F2N3O3/c1-11-15(20)6-12(19)7-16(11)26-14-9-23(10-14)18(24)22(2)13-4-5-17(25-3)21-8-13/h4-8,14H,9-10H2,1-3H3
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>4.20E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human vasopressin V1A receptor


Bioorg Med Chem Lett 20: 1851-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.143
BindingDB Entry DOI: 10.7270/Q2K074F1
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50313808
PNG
(3-(3-fluoro-2-methylphenoxy)-N-(6-methoxypyridin-3...)
Show SMILES COc1ccc(cn1)N(C)C(=O)N1CC(C1)Oc1cccc(F)c1C
Show InChI InChI=1S/C18H20FN3O3/c1-12-15(19)5-4-6-16(12)25-14-10-22(11-14)18(23)21(2)13-7-8-17(24-3)20-9-13/h4-9,14H,10-11H2,1-3H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
>4.20E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human vasopressin V1A receptor


Bioorg Med Chem Lett 20: 1851-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.143
BindingDB Entry DOI: 10.7270/Q2K074F1
More data for this
Ligand-Target Pair