BDBM50283982 CHEMBL4159182

SMILES: COc1cc(CN2CCN(CC2)c2ccccc2CCC(=O)N2Cc3cnn(C)c3Nc3ccccc23)cc(OC)c1

InChI Key: InChIKey=NYQYIJOHBOZXCO-UHFFFAOYSA-N

Data: 2 KI  2 IC50  2 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 6 hits for monomerid = 50283982   

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
Vasopressin V1a receptor (Homo sapiens (Human))	BDBM50283982 (CHEMBL4159182) Show SMILES COc1cc(CN2CCN(CC2)c2ccccc2CCC(=O)N2Cc3cnn(C)c3Nc3ccccc23)cc(OC)c1 Show InChI InChI=1S/C33H38N6O3/c1-36-33-26(21-34-36)23-39(31-11-7-5-9-29(31)35-33)32(40)13-12-25-8-4-6-10-30(25)38-16-14-37(15-17-38)22-24-18-27(41-2)20-28(19-24)42-3/h4-11,18-21,35H,12-17,22-23H2,1-3H3	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.06E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Sydney Curated by ChEMBL					Assay Description Displacement of [3H]-vasopressin from human vasopressin V1a receptor expressed in HEK293 cell membranes after 90 mins by radioligand binding assay				Eur J Med Chem 143: 1644-1656 (2018) Article DOI: 10.1016/j.ejmech.2017.10.059 BindingDB Entry DOI: 10.7270/Q2MS3W92
					More data for this Ligand-Target Pair
Oxytocin receptor (Homo sapiens (Human))	BDBM50283982 (CHEMBL4159182) Show SMILES COc1cc(CN2CCN(CC2)c2ccccc2CCC(=O)N2Cc3cnn(C)c3Nc3ccccc23)cc(OC)c1 Show InChI InChI=1S/C33H38N6O3/c1-36-33-26(21-34-36)23-39(31-11-7-5-9-29(31)35-33)32(40)13-12-25-8-4-6-10-30(25)38-16-14-37(15-17-38)22-24-18-27(41-2)20-28(19-24)42-3/h4-11,18-21,35H,12-17,22-23H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Sydney Curated by ChEMBL					Assay Description Displacement of [3H]-oxytocin from human OTR expressed in HEK293 cell membranes after 90 mins by radioligand binding assay				Eur J Med Chem 143: 1644-1656 (2018) Article DOI: 10.1016/j.ejmech.2017.10.059 BindingDB Entry DOI: 10.7270/Q2MS3W92
					More data for this Ligand-Target Pair
Oxytocin receptor (Homo sapiens (Human))	BDBM50283982 (CHEMBL4159182) Show SMILES COc1cc(CN2CCN(CC2)c2ccccc2CCC(=O)N2Cc3cnn(C)c3Nc3ccccc23)cc(OC)c1 Show InChI InChI=1S/C33H38N6O3/c1-36-33-26(21-34-36)23-39(31-11-7-5-9-29(31)35-33)32(40)13-12-25-8-4-6-10-30(25)38-16-14-37(15-17-38)22-24-18-27(41-2)20-28(19-24)42-3/h4-11,18-21,35H,12-17,22-23H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
The University of Sydney Curated by ChEMBL					Assay Description Antagonist activity at human OTR expressed in HEK293 cells assessed as inhibition of agonist-induced IP1 accumulation preincubated for 30 mins follow...				Eur J Med Chem 143: 1644-1656 (2018) Article DOI: 10.1016/j.ejmech.2017.10.059 BindingDB Entry DOI: 10.7270/Q2MS3W92
					More data for this Ligand-Target Pair
Vasopressin V1a receptor (Homo sapiens (Human))	BDBM50283982 (CHEMBL4159182) Show SMILES COc1cc(CN2CCN(CC2)c2ccccc2CCC(=O)N2Cc3cnn(C)c3Nc3ccccc23)cc(OC)c1 Show InChI InChI=1S/C33H38N6O3/c1-36-33-26(21-34-36)23-39(31-11-7-5-9-29(31)35-33)32(40)13-12-25-8-4-6-10-30(25)38-16-14-37(15-17-38)22-24-18-27(41-2)20-28(19-24)42-3/h4-11,18-21,35H,12-17,22-23H2,1-3H3	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
The University of Sydney Curated by ChEMBL					Assay Description Antagonist activity at human vasopressin V1a receptor expressed in HEK293 cells assessed as inhibition of vasopressin-induced IP1 accumulation preinc...				Eur J Med Chem 143: 1644-1656 (2018) Article DOI: 10.1016/j.ejmech.2017.10.059 BindingDB Entry DOI: 10.7270/Q2MS3W92
					More data for this Ligand-Target Pair
Vasopressin V1a receptor (Homo sapiens (Human))	BDBM50283982 (CHEMBL4159182) Show SMILES COc1cc(CN2CCN(CC2)c2ccccc2CCC(=O)N2Cc3cnn(C)c3Nc3ccccc23)cc(OC)c1 Show InChI InChI=1S/C33H38N6O3/c1-36-33-26(21-34-36)23-39(31-11-7-5-9-29(31)35-33)32(40)13-12-25-8-4-6-10-30(25)38-16-14-37(15-17-38)22-24-18-27(41-2)20-28(19-24)42-3/h4-11,18-21,35H,12-17,22-23H2,1-3H3	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a
The University of Sydney Curated by ChEMBL					Assay Description Agonist activity at human vasopressin V1a receptor expressed in HEK293 cells assessed as induction of IP1 accumulation after 1 hr by HTRF assay				Eur J Med Chem 143: 1644-1656 (2018) Article DOI: 10.1016/j.ejmech.2017.10.059 BindingDB Entry DOI: 10.7270/Q2MS3W92
					More data for this Ligand-Target Pair
Oxytocin receptor (Homo sapiens (Human))	BDBM50283982 (CHEMBL4159182) Show SMILES COc1cc(CN2CCN(CC2)c2ccccc2CCC(=O)N2Cc3cnn(C)c3Nc3ccccc23)cc(OC)c1 Show InChI InChI=1S/C33H38N6O3/c1-36-33-26(21-34-36)23-39(31-11-7-5-9-29(31)35-33)32(40)13-12-25-8-4-6-10-30(25)38-16-14-37(15-17-38)22-24-18-27(41-2)20-28(19-24)42-3/h4-11,18-21,35H,12-17,22-23H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a
The University of Sydney Curated by ChEMBL					Assay Description Agonist activity at human OTR expressed in HEK293 cells assessed as induction of IP1 accumulation after 1 hr by HTRF assay				Eur J Med Chem 143: 1644-1656 (2018) Article DOI: 10.1016/j.ejmech.2017.10.059 BindingDB Entry DOI: 10.7270/Q2MS3W92
					More data for this Ligand-Target Pair