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BDBM50177593 (5H,11H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-10-yl)-[2-chloro-4-(3-methyl-pyrazol-1-yl)-phenyl]-methanone::(5H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-10(11H)-yl)(2-chloro-4-(3-methyl-1H-pyrazol-1-yl)phenyl)methanone::CHEMBL363910::VNA-932::WAY-VNA-932

SMILES: Cc1ccn(n1)-c1ccc(C(=O)N2Cc3cccn3Cc3ccccc23)c(Cl)c1

InChI Key: InChIKey=JXKQHDZUZGKDGO-UHFFFAOYSA-N

Data: 10 KI  7 IC50  5 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 22 hits for monomerid = 50177593   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Vasopressin V2 receptor


(Homo sapiens (Human))
BDBM50177593
PNG
((5H,11H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-10-yl)...)
Show SMILES Cc1ccn(n1)-c1ccc(C(=O)N2Cc3cccn3Cc3ccccc23)c(Cl)c1
Show InChI InChI=1S/C23H19ClN4O/c1-16-10-12-28(25-16)18-8-9-20(21(24)13-18)23(29)27-15-19-6-4-11-26(19)14-17-5-2-3-7-22(17)27/h2-13H,14-15H2,1H3
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40n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Binding affinity to V2 receptor (unknown origin)


J Med Chem 61: 8670-8692 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00697
BindingDB Entry DOI: 10.7270/Q24J0HRF
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Homo sapiens (Human))
BDBM50177593
PNG
((5H,11H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-10-yl)...)
Show SMILES Cc1ccn(n1)-c1ccc(C(=O)N2Cc3cccn3Cc3ccccc23)c(Cl)c1
Show InChI InChI=1S/C23H19ClN4O/c1-16-10-12-28(25-16)18-8-9-20(21(24)13-18)23(29)27-15-19-6-4-11-26(19)14-17-5-2-3-7-22(17)27/h2-13H,14-15H2,1H3
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50n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human V2 receptor expressed in CHO cell membranes by radioligand binding assay


J Med Chem 61: 8670-8692 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00697
BindingDB Entry DOI: 10.7270/Q24J0HRF
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Homo sapiens (Human))
BDBM50177593
PNG
((5H,11H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-10-yl)...)
Show SMILES Cc1ccn(n1)-c1ccc(C(=O)N2Cc3cccn3Cc3ccccc23)c(Cl)c1
Show InChI InChI=1S/C23H19ClN4O/c1-16-10-12-28(25-16)18-8-9-20(21(24)13-18)23(29)27-15-19-6-4-11-26(19)14-17-5-2-3-7-22(17)27/h2-13H,14-15H2,1H3
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50n/an/an/an/an/an/an/an/a



UMR 7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cells


J Med Chem 53: 1546-62 (2010)


Article DOI: 10.1021/jm901084f
BindingDB Entry DOI: 10.7270/Q2FX7BD4
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50177593
PNG
((5H,11H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-10-yl)...)
Show SMILES Cc1ccn(n1)-c1ccc(C(=O)N2Cc3cccn3Cc3ccccc23)c(Cl)c1
Show InChI InChI=1S/C23H19ClN4O/c1-16-10-12-28(25-16)18-8-9-20(21(24)13-18)23(29)27-15-19-6-4-11-26(19)14-17-5-2-3-7-22(17)27/h2-13H,14-15H2,1H3
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125n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Binding affinity to OTR receptor (unknown origin)


J Med Chem 61: 8670-8692 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00697
BindingDB Entry DOI: 10.7270/Q24J0HRF
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50177593
PNG
((5H,11H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-10-yl)...)
Show SMILES Cc1ccn(n1)-c1ccc(C(=O)N2Cc3cccn3Cc3ccccc23)c(Cl)c1
Show InChI InChI=1S/C23H19ClN4O/c1-16-10-12-28(25-16)18-8-9-20(21(24)13-18)23(29)27-15-19-6-4-11-26(19)14-17-5-2-3-7-22(17)27/h2-13H,14-15H2,1H3
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199n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human OXR receptor expressed in CHO cell membranes by radioligand binding assay


J Med Chem 61: 8670-8692 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00697
BindingDB Entry DOI: 10.7270/Q24J0HRF
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50177593
PNG
((5H,11H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-10-yl)...)
Show SMILES Cc1ccn(n1)-c1ccc(C(=O)N2Cc3cccn3Cc3ccccc23)c(Cl)c1
Show InChI InChI=1S/C23H19ClN4O/c1-16-10-12-28(25-16)18-8-9-20(21(24)13-18)23(29)27-15-19-6-4-11-26(19)14-17-5-2-3-7-22(17)27/h2-13H,14-15H2,1H3
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199n/an/an/an/an/an/an/an/a



UMR 7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human oxytocin receptor expressed in CHO cells


J Med Chem 53: 1546-62 (2010)


Article DOI: 10.1021/jm901084f
BindingDB Entry DOI: 10.7270/Q2FX7BD4
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50177593
PNG
((5H,11H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-10-yl)...)
Show SMILES Cc1ccn(n1)-c1ccc(C(=O)N2Cc3cccn3Cc3ccccc23)c(Cl)c1
Show InChI InChI=1S/C23H19ClN4O/c1-16-10-12-28(25-16)18-8-9-20(21(24)13-18)23(29)27-15-19-6-4-11-26(19)14-17-5-2-3-7-22(17)27/h2-13H,14-15H2,1H3
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344n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human V1A receptor expressed in CHO cell membranes by radioligand binding assay


J Med Chem 61: 8670-8692 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00697
BindingDB Entry DOI: 10.7270/Q24J0HRF
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50177593
PNG
((5H,11H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-10-yl)...)
Show SMILES Cc1ccn(n1)-c1ccc(C(=O)N2Cc3cccn3Cc3ccccc23)c(Cl)c1
Show InChI InChI=1S/C23H19ClN4O/c1-16-10-12-28(25-16)18-8-9-20(21(24)13-18)23(29)27-15-19-6-4-11-26(19)14-17-5-2-3-7-22(17)27/h2-13H,14-15H2,1H3
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344n/an/an/an/an/an/an/an/a



UMR 7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cells


J Med Chem 53: 1546-62 (2010)


Article DOI: 10.1021/jm901084f
BindingDB Entry DOI: 10.7270/Q2FX7BD4
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50177593
PNG
((5H,11H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-10-yl)...)
Show SMILES Cc1ccn(n1)-c1ccc(C(=O)N2Cc3cccn3Cc3ccccc23)c(Cl)c1
Show InChI InChI=1S/C23H19ClN4O/c1-16-10-12-28(25-16)18-8-9-20(21(24)13-18)23(29)27-15-19-6-4-11-26(19)14-17-5-2-3-7-22(17)27/h2-13H,14-15H2,1H3
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465n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Binding affinity to V1A receptor (unknown origin)


J Med Chem 61: 8670-8692 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00697
BindingDB Entry DOI: 10.7270/Q24J0HRF
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))
BDBM50177593
PNG
((5H,11H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-10-yl)...)
Show SMILES Cc1ccn(n1)-c1ccc(C(=O)N2Cc3cccn3Cc3ccccc23)c(Cl)c1
Show InChI InChI=1S/C23H19ClN4O/c1-16-10-12-28(25-16)18-8-9-20(21(24)13-18)23(29)27-15-19-6-4-11-26(19)14-17-5-2-3-7-22(17)27/h2-13H,14-15H2,1H3
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>1.00E+3n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Binding affinity to V1B receptor (unknown origin)


J Med Chem 61: 8670-8692 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00697
BindingDB Entry DOI: 10.7270/Q24J0HRF
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50177593
PNG
((5H,11H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-10-yl)...)
Show SMILES Cc1ccn(n1)-c1ccc(C(=O)N2Cc3cccn3Cc3ccccc23)c(Cl)c1
Show InChI InChI=1S/C23H19ClN4O/c1-16-10-12-28(25-16)18-8-9-20(21(24)13-18)23(29)27-15-19-6-4-11-26(19)14-17-5-2-3-7-22(17)27/h2-13H,14-15H2,1H3
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n/an/a 55n/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Antagonist activity at OXR receptor in rat uterus


J Med Chem 61: 8670-8692 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00697
BindingDB Entry DOI: 10.7270/Q24J0HRF
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Homo sapiens (Human))
BDBM50177593
PNG
((5H,11H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-10-yl)...)
Show SMILES Cc1ccn(n1)-c1ccc(C(=O)N2Cc3cccn3Cc3ccccc23)c(Cl)c1
Show InChI InChI=1S/C23H19ClN4O/c1-16-10-12-28(25-16)18-8-9-20(21(24)13-18)23(29)27-15-19-6-4-11-26(19)14-17-5-2-3-7-22(17)27/h2-13H,14-15H2,1H3
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n/an/an/an/a 0.700n/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Agonist activity at V2 receptor (unknown origin) by cAMP accumulation assay


J Med Chem 61: 8670-8692 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00697
BindingDB Entry DOI: 10.7270/Q24J0HRF
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50177593
PNG
((5H,11H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-10-yl)...)
Show SMILES Cc1ccn(n1)-c1ccc(C(=O)N2Cc3cccn3Cc3ccccc23)c(Cl)c1
Show InChI InChI=1S/C23H19ClN4O/c1-16-10-12-28(25-16)18-8-9-20(21(24)13-18)23(29)27-15-19-6-4-11-26(19)14-17-5-2-3-7-22(17)27/h2-13H,14-15H2,1H3
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n/an/a 1.66E+3n/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Antagonist activity at V1A receptor (unknown origin) by cAMP accumulation assay


J Med Chem 61: 8670-8692 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00697
BindingDB Entry DOI: 10.7270/Q24J0HRF
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50177593
PNG
((5H,11H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-10-yl)...)
Show SMILES Cc1ccn(n1)-c1ccc(C(=O)N2Cc3cccn3Cc3ccccc23)c(Cl)c1
Show InChI InChI=1S/C23H19ClN4O/c1-16-10-12-28(25-16)18-8-9-20(21(24)13-18)23(29)27-15-19-6-4-11-26(19)14-17-5-2-3-7-22(17)27/h2-13H,14-15H2,1H3
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n/an/an/an/a 465n/an/an/an/a



UMR 7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Activity at human vasopressin V1a receptor expressed in CHO cells by NFAT-luciferase gene reporter assay


J Med Chem 53: 1546-62 (2010)


Article DOI: 10.1021/jm901084f
BindingDB Entry DOI: 10.7270/Q2FX7BD4
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50177593
PNG
((5H,11H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-10-yl)...)
Show SMILES Cc1ccn(n1)-c1ccc(C(=O)N2Cc3cccn3Cc3ccccc23)c(Cl)c1
Show InChI InChI=1S/C23H19ClN4O/c1-16-10-12-28(25-16)18-8-9-20(21(24)13-18)23(29)27-15-19-6-4-11-26(19)14-17-5-2-3-7-22(17)27/h2-13H,14-15H2,1H3
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n/an/an/an/a 125n/an/an/an/a



UMR 7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Activity at human oxytocin receptor expressed in CHO cells by NFAT-luciferase gene reporter assay


J Med Chem 53: 1546-62 (2010)


Article DOI: 10.1021/jm901084f
BindingDB Entry DOI: 10.7270/Q2FX7BD4
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Homo sapiens (Human))
BDBM50177593
PNG
((5H,11H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-10-yl)...)
Show SMILES Cc1ccn(n1)-c1ccc(C(=O)N2Cc3cccn3Cc3ccccc23)c(Cl)c1
Show InChI InChI=1S/C23H19ClN4O/c1-16-10-12-28(25-16)18-8-9-20(21(24)13-18)23(29)27-15-19-6-4-11-26(19)14-17-5-2-3-7-22(17)27/h2-13H,14-15H2,1H3
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n/an/an/an/a 39.9n/an/an/an/a



UMR 7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Activity at human vasopressin V2 receptor expressed in CHO cells by NFAT-luciferase gene reporter assay


J Med Chem 53: 1546-62 (2010)


Article DOI: 10.1021/jm901084f
BindingDB Entry DOI: 10.7270/Q2FX7BD4
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Homo sapiens (Human))
BDBM50177593
PNG
((5H,11H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-10-yl)...)
Show SMILES Cc1ccn(n1)-c1ccc(C(=O)N2Cc3cccn3Cc3ccccc23)c(Cl)c1
Show InChI InChI=1S/C23H19ClN4O/c1-16-10-12-28(25-16)18-8-9-20(21(24)13-18)23(29)27-15-19-6-4-11-26(19)14-17-5-2-3-7-22(17)27/h2-13H,14-15H2,1H3
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n/an/a 80n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human V2 receptor transfected in LV2 cells


Bioorg Med Chem Lett 16: 954-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.107
BindingDB Entry DOI: 10.7270/Q27945GR
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Homo sapiens (Human))
BDBM50177593
PNG
((5H,11H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-10-yl)...)
Show SMILES Cc1ccn(n1)-c1ccc(C(=O)N2Cc3cccn3Cc3ccccc23)c(Cl)c1
Show InChI InChI=1S/C23H19ClN4O/c1-16-10-12-28(25-16)18-8-9-20(21(24)13-18)23(29)27-15-19-6-4-11-26(19)14-17-5-2-3-7-22(17)27/h2-13H,14-15H2,1H3
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n/an/an/an/a 0.740n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding to human V2 receptor expressed in LV2 cells by cAMP production


Bioorg Med Chem Lett 16: 954-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.107
BindingDB Entry DOI: 10.7270/Q27945GR
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50177593
PNG
((5H,11H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-10-yl)...)
Show SMILES Cc1ccn(n1)-c1ccc(C(=O)N2Cc3cccn3Cc3ccccc23)c(Cl)c1
Show InChI InChI=1S/C23H19ClN4O/c1-16-10-12-28(25-16)18-8-9-20(21(24)13-18)23(29)27-15-19-6-4-11-26(19)14-17-5-2-3-7-22(17)27/h2-13H,14-15H2,1H3
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n/an/a 778n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human V1a receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 954-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.107
BindingDB Entry DOI: 10.7270/Q27945GR
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Homo sapiens (Human))
BDBM50177593
PNG
((5H,11H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-10-yl)...)
Show SMILES Cc1ccn(n1)-c1ccc(C(=O)N2Cc3cccn3Cc3ccccc23)c(Cl)c1
Show InChI InChI=1S/C23H19ClN4O/c1-16-10-12-28(25-16)18-8-9-20(21(24)13-18)23(29)27-15-19-6-4-11-26(19)14-17-5-2-3-7-22(17)27/h2-13H,14-15H2,1H3
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n/an/a 80.3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human vasopressin V2 receptor expressed in mouse LV2 cells


Bioorg Med Chem Lett 17: 5796-800 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.053
BindingDB Entry DOI: 10.7270/Q2NV9J05
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50177593
PNG
((5H,11H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-10-yl)...)
Show SMILES Cc1ccn(n1)-c1ccc(C(=O)N2Cc3cccn3Cc3ccccc23)c(Cl)c1
Show InChI InChI=1S/C23H19ClN4O/c1-16-10-12-28(25-16)18-8-9-20(21(24)13-18)23(29)27-15-19-6-4-11-26(19)14-17-5-2-3-7-22(17)27/h2-13H,14-15H2,1H3
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n/an/a 778n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]Manning ligand from human vasopressin V1a receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 5796-800 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.053
BindingDB Entry DOI: 10.7270/Q2NV9J05
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))
BDBM50177593
PNG
((5H,11H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-10-yl)...)
Show SMILES Cc1ccn(n1)-c1ccc(C(=O)N2Cc3cccn3Cc3ccccc23)c(Cl)c1
Show InChI InChI=1S/C23H19ClN4O/c1-16-10-12-28(25-16)18-8-9-20(21(24)13-18)23(29)27-15-19-6-4-11-26(19)14-17-5-2-3-7-22(17)27/h2-13H,14-15H2,1H3
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n/an/a 353n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]oxytocin from human oxytocin receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 5796-800 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.053
BindingDB Entry DOI: 10.7270/Q2NV9J05
More data for this
Ligand-Target Pair