BDBM50152974 (2S)-N-{2-Methyl-4-[(1-methyl-4,10-dihydropyrazolo[3,4-b]-[1,5]benzodiazepin-5(1H)-yl)carbonyl]benzyl}-2-[(4-methyl-1,4-diazepan-1-yl)carbonothioyl]pyrrolidine-1-carboxamide::(S)-2-(4-Methyl-[1,4]diazepane-1-carbothioyl)-pyrrolidine-1-carboxylic acid 2-methyl-4-(3-methyl-4,10-dihydro-3H-2,3,4,9-tetraaza-benzo[f]azulene-9-carbonyl)-benzylamide::CHEMBL360648

SMILES: CN1CCCN(CC1)C(=S)[C@@H]1CCCN1C(=O)NCc1ccc(cc1C)C(=O)N1Cc2cnn(C)c2Nc2ccccc12

InChI Key: InChIKey=KSNHHKZYKYNBEI-NDEPHWFRSA-N

Data: 6 KI  1 IC50  7 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 14 hits for monomerid = 50152974   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Oxytocin receptor (Homo sapiens (Human))	BDBM50152974 ((2S)-N-{2-Methyl-4-[(1-methyl-4,10-dihydropyrazolo...) Show SMILES CN1CCCN(CC1)C(=S)[C@@H]1CCCN1C(=O)NCc1ccc(cc1C)C(=O)N1Cc2cnn(C)c2Nc2ccccc12 Show InChI InChI=1S/C32H40N8O2S/c1-22-18-23(30(41)40-21-25-20-34-37(3)29(25)35-26-8-4-5-9-27(26)40)11-12-24(22)19-33-32(42)39-15-6-10-28(39)31(43)38-14-7-13-36(2)16-17-38/h4-5,8-9,11-12,18,20,28,35H,6-7,10,13-17,19,21H2,1-3H3,(H,33,42)/t28-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	141	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UMR7200 CNRS/Universit£ de Strasbourg Curated by ChEMBL					Assay Description Displacement of DY647 from SNAP-tagged OTR receptor (unknown origin) expressed in HEK293 cells by TR-FRET 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))	BDBM50152974 ((2S)-N-{2-Methyl-4-[(1-methyl-4,10-dihydropyrazolo...) Show SMILES CN1CCCN(CC1)C(=S)[C@@H]1CCCN1C(=O)NCc1ccc(cc1C)C(=O)N1Cc2cnn(C)c2Nc2ccccc12 Show InChI InChI=1S/C32H40N8O2S/c1-22-18-23(30(41)40-21-25-20-34-37(3)29(25)35-26-8-4-5-9-27(26)40)11-12-24(22)19-33-32(42)39-15-6-10-28(39)31(43)38-14-7-13-36(2)16-17-38/h4-5,8-9,11-12,18,20,28,35H,6-7,10,13-17,19,21H2,1-3H3,(H,33,42)/t28-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	147	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50152974 ((2S)-N-{2-Methyl-4-[(1-methyl-4,10-dihydropyrazolo...) Show SMILES CN1CCCN(CC1)C(=S)[C@@H]1CCCN1C(=O)NCc1ccc(cc1C)C(=O)N1Cc2cnn(C)c2Nc2ccccc12 Show InChI InChI=1S/C32H40N8O2S/c1-22-18-23(30(41)40-21-25-20-34-37(3)29(25)35-26-8-4-5-9-27(26)40)11-12-24(22)19-33-32(42)39-15-6-10-28(39)31(43)38-14-7-13-36(2)16-17-38/h4-5,8-9,11-12,18,20,28,35H,6-7,10,13-17,19,21H2,1-3H3,(H,33,42)/t28-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	196	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UMR7200 CNRS/Universit£ de Strasbourg Curated by ChEMBL					Assay Description Displacement of DY647 from SNAP-tagged V1A receptor (unknown origin) expressed in HEK293 cells by TR-FRET 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))	BDBM50152974 ((2S)-N-{2-Methyl-4-[(1-methyl-4,10-dihydropyrazolo...) Show SMILES CN1CCCN(CC1)C(=S)[C@@H]1CCCN1C(=O)NCc1ccc(cc1C)C(=O)N1Cc2cnn(C)c2Nc2ccccc12 Show InChI InChI=1S/C32H40N8O2S/c1-22-18-23(30(41)40-21-25-20-34-37(3)29(25)35-26-8-4-5-9-27(26)40)11-12-24(22)19-33-32(42)39-15-6-10-28(39)31(43)38-14-7-13-36(2)16-17-38/h4-5,8-9,11-12,18,20,28,35H,6-7,10,13-17,19,21H2,1-3H3,(H,33,42)/t28-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	330	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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 V2 receptor (Homo sapiens (Human))	BDBM50152974 ((2S)-N-{2-Methyl-4-[(1-methyl-4,10-dihydropyrazolo...) Show SMILES CN1CCCN(CC1)C(=S)[C@@H]1CCCN1C(=O)NCc1ccc(cc1C)C(=O)N1Cc2cnn(C)c2Nc2ccccc12 Show InChI InChI=1S/C32H40N8O2S/c1-22-18-23(30(41)40-21-25-20-34-37(3)29(25)35-26-8-4-5-9-27(26)40)11-12-24(22)19-33-32(42)39-15-6-10-28(39)31(43)38-14-7-13-36(2)16-17-38/h4-5,8-9,11-12,18,20,28,35H,6-7,10,13-17,19,21H2,1-3H3,(H,33,42)/t28-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
Vasopressin V2 receptor (Homo sapiens (Human))	BDBM50152974 ((2S)-N-{2-Methyl-4-[(1-methyl-4,10-dihydropyrazolo...) Show SMILES CN1CCCN(CC1)C(=S)[C@@H]1CCCN1C(=O)NCc1ccc(cc1C)C(=O)N1Cc2cnn(C)c2Nc2ccccc12 Show InChI InChI=1S/C32H40N8O2S/c1-22-18-23(30(41)40-21-25-20-34-37(3)29(25)35-26-8-4-5-9-27(26)40)11-12-24(22)19-33-32(42)39-15-6-10-28(39)31(43)38-14-7-13-36(2)16-17-38/h4-5,8-9,11-12,18,20,28,35H,6-7,10,13-17,19,21H2,1-3H3,(H,33,42)/t28-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UMR7200 CNRS/Universit£ de Strasbourg Curated by ChEMBL					Assay Description Displacement of DY647 from SNAP-tagged V2 receptor (unknown origin) expressed in HEK293 cells by TR-FRET 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))	BDBM50152974 ((2S)-N-{2-Methyl-4-[(1-methyl-4,10-dihydropyrazolo...) Show SMILES CN1CCCN(CC1)C(=S)[C@@H]1CCCN1C(=O)NCc1ccc(cc1C)C(=O)N1Cc2cnn(C)c2Nc2ccccc12 Show InChI InChI=1S/C32H40N8O2S/c1-22-18-23(30(41)40-21-25-20-34-37(3)29(25)35-26-8-4-5-9-27(26)40)11-12-24(22)19-33-32(42)39-15-6-10-28(39)31(43)38-14-7-13-36(2)16-17-38/h4-5,8-9,11-12,18,20,28,35H,6-7,10,13-17,19,21H2,1-3H3,(H,33,42)/t28-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	33	n/a	n/a	n/a	n/a
UMR7200 CNRS/Universit£ de Strasbourg Curated by ChEMBL					Assay Description Agonist activity at human OTR receptor expressed in CHO cells co-expressing NFAT-luciferase incubated for 5 hrs by luciferase reporter gene 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))	BDBM50152974 ((2S)-N-{2-Methyl-4-[(1-methyl-4,10-dihydropyrazolo...) Show SMILES CN1CCCN(CC1)C(=S)[C@@H]1CCCN1C(=O)NCc1ccc(cc1C)C(=O)N1Cc2cnn(C)c2Nc2ccccc12 Show InChI InChI=1S/C32H40N8O2S/c1-22-18-23(30(41)40-21-25-20-34-37(3)29(25)35-26-8-4-5-9-27(26)40)11-12-24(22)19-33-32(42)39-15-6-10-28(39)31(43)38-14-7-13-36(2)16-17-38/h4-5,8-9,11-12,18,20,28,35H,6-7,10,13-17,19,21H2,1-3H3,(H,33,42)/t28-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	28	n/a	n/a	n/a	n/a
UMR7200 CNRS/Universit£ de Strasbourg Curated by ChEMBL					Assay Description Agonist activity at human OTR expressed in HEK cells assessed as increase in intracellular calcium flux incubated for 45 mins by Indo1-AM dye based f...				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))	BDBM50152974 ((2S)-N-{2-Methyl-4-[(1-methyl-4,10-dihydropyrazolo...) Show SMILES CN1CCCN(CC1)C(=S)[C@@H]1CCCN1C(=O)NCc1ccc(cc1C)C(=O)N1Cc2cnn(C)c2Nc2ccccc12 Show InChI InChI=1S/C32H40N8O2S/c1-22-18-23(30(41)40-21-25-20-34-37(3)29(25)35-26-8-4-5-9-27(26)40)11-12-24(22)19-33-32(42)39-15-6-10-28(39)31(43)38-14-7-13-36(2)16-17-38/h4-5,8-9,11-12,18,20,28,35H,6-7,10,13-17,19,21H2,1-3H3,(H,33,42)/t28-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
UMR7200 CNRS/Universit£ de Strasbourg Curated by ChEMBL					Assay Description Antagonist activity at human V1A receptor expressed in HEK cells assessed as inhibition of AVP-induced intracellular calcium flux incubated for 45 mi...				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))	BDBM50152974 ((2S)-N-{2-Methyl-4-[(1-methyl-4,10-dihydropyrazolo...) Show SMILES CN1CCCN(CC1)C(=S)[C@@H]1CCCN1C(=O)NCc1ccc(cc1C)C(=O)N1Cc2cnn(C)c2Nc2ccccc12 Show InChI InChI=1S/C32H40N8O2S/c1-22-18-23(30(41)40-21-25-20-34-37(3)29(25)35-26-8-4-5-9-27(26)40)11-12-24(22)19-33-32(42)39-15-6-10-28(39)31(43)38-14-7-13-36(2)16-17-38/h4-5,8-9,11-12,18,20,28,35H,6-7,10,13-17,19,21H2,1-3H3,(H,33,42)/t28-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	850	n/a	n/a	n/a	n/a
UMR7200 CNRS/Universit£ de Strasbourg Curated by ChEMBL					Assay Description Agonist activity at human V2 receptor expressed in CHO cells co-expressing CRE-luciferase incubated for 5 hrs by luciferase reporter gene 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))	BDBM50152974 ((2S)-N-{2-Methyl-4-[(1-methyl-4,10-dihydropyrazolo...) Show SMILES CN1CCCN(CC1)C(=S)[C@@H]1CCCN1C(=O)NCc1ccc(cc1C)C(=O)N1Cc2cnn(C)c2Nc2ccccc12 Show InChI InChI=1S/C32H40N8O2S/c1-22-18-23(30(41)40-21-25-20-34-37(3)29(25)35-26-8-4-5-9-27(26)40)11-12-24(22)19-33-32(42)39-15-6-10-28(39)31(43)38-14-7-13-36(2)16-17-38/h4-5,8-9,11-12,18,20,28,35H,6-7,10,13-17,19,21H2,1-3H3,(H,33,42)/t28-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	850	n/a	n/a	n/a	n/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
Oxytocin receptor (Homo sapiens (Human))	BDBM50152974 ((2S)-N-{2-Methyl-4-[(1-methyl-4,10-dihydropyrazolo...) Show SMILES CN1CCCN(CC1)C(=S)[C@@H]1CCCN1C(=O)NCc1ccc(cc1C)C(=O)N1Cc2cnn(C)c2Nc2ccccc12 Show InChI InChI=1S/C32H40N8O2S/c1-22-18-23(30(41)40-21-25-20-34-37(3)29(25)35-26-8-4-5-9-27(26)40)11-12-24(22)19-33-32(42)39-15-6-10-28(39)31(43)38-14-7-13-36(2)16-17-38/h4-5,8-9,11-12,18,20,28,35H,6-7,10,13-17,19,21H2,1-3H3,(H,33,42)/t28-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	33	n/a	n/a	n/a	n/a
Ferring Research Ltd Curated by ChEMBL					Assay Description Effective concentration for human Oxytocin receptor				Bioorg Med Chem Lett 14: 4585-9 (2004) Article DOI: 10.1016/j.bmcl.2004.04.107 BindingDB Entry DOI: 10.7270/Q2DF6QPR
					More data for this Ligand-Target Pair
Vasopressin V2 receptor (Homo sapiens (Human))	BDBM50152974 ((2S)-N-{2-Methyl-4-[(1-methyl-4,10-dihydropyrazolo...) Show SMILES CN1CCCN(CC1)C(=S)[C@@H]1CCCN1C(=O)NCc1ccc(cc1C)C(=O)N1Cc2cnn(C)c2Nc2ccccc12 Show InChI InChI=1S/C32H40N8O2S/c1-22-18-23(30(41)40-21-25-20-34-37(3)29(25)35-26-8-4-5-9-27(26)40)11-12-24(22)19-33-32(42)39-15-6-10-28(39)31(43)38-14-7-13-36(2)16-17-38/h4-5,8-9,11-12,18,20,28,35H,6-7,10,13-17,19,21H2,1-3H3,(H,33,42)/t28-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	850	n/a	n/a	n/a	n/a
Ferring Research Ltd Curated by ChEMBL					Assay Description Effective concentration for human Vassopressin V2 receptor				Bioorg Med Chem Lett 14: 4585-9 (2004) Article DOI: 10.1016/j.bmcl.2004.04.107 BindingDB Entry DOI: 10.7270/Q2DF6QPR
					More data for this Ligand-Target Pair
Oxytocin receptor (Homo sapiens (Human))	BDBM50152974 ((2S)-N-{2-Methyl-4-[(1-methyl-4,10-dihydropyrazolo...) Show SMILES CN1CCCN(CC1)C(=S)[C@@H]1CCCN1C(=O)NCc1ccc(cc1C)C(=O)N1Cc2cnn(C)c2Nc2ccccc12 Show InChI InChI=1S/C32H40N8O2S/c1-22-18-23(30(41)40-21-25-20-34-37(3)29(25)35-26-8-4-5-9-27(26)40)11-12-24(22)19-33-32(42)39-15-6-10-28(39)31(43)38-14-7-13-36(2)16-17-38/h4-5,8-9,11-12,18,20,28,35H,6-7,10,13-17,19,21H2,1-3H3,(H,33,42)/t28-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	33	n/a	n/a	n/a	n/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