BDBM50283952 CHEMBL4173250

SMILES: Cn1ncc2CN(C(=O)Cc3ccc(cc3)N3CCN(Cc4cc(O)cc(O)c4)CC3)c3ccccc3Nc12

InChI Key: InChIKey=WLJQKSQMKGCUEE-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 = 50283952   

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))	BDBM50283952 (CHEMBL4173250) Show SMILES Cn1ncc2CN(C(=O)Cc3ccc(cc3)N3CCN(Cc4cc(O)cc(O)c4)CC3)c3ccccc3Nc12 Show InChI InChI=1S/C30H32N6O3/c1-33-30-23(18-31-33)20-36(28-5-3-2-4-27(28)32-30)29(39)16-21-6-8-24(9-7-21)35-12-10-34(11-13-35)19-22-14-25(37)17-26(38)15-22/h2-9,14-15,17-18,32,37-38H,10-13,16,19-20H2,1H3	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	795	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))	BDBM50283952 (CHEMBL4173250) Show SMILES Cn1ncc2CN(C(=O)Cc3ccc(cc3)N3CCN(Cc4cc(O)cc(O)c4)CC3)c3ccccc3Nc12 Show InChI InChI=1S/C30H32N6O3/c1-33-30-23(18-31-33)20-36(28-5-3-2-4-27(28)32-30)29(39)16-21-6-8-24(9-7-21)35-12-10-34(11-13-35)19-22-14-25(37)17-26(38)15-22/h2-9,14-15,17-18,32,37-38H,10-13,16,19-20H2,1H3	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))	BDBM50283952 (CHEMBL4173250) Show SMILES Cn1ncc2CN(C(=O)Cc3ccc(cc3)N3CCN(Cc4cc(O)cc(O)c4)CC3)c3ccccc3Nc12 Show InChI InChI=1S/C30H32N6O3/c1-33-30-23(18-31-33)20-36(28-5-3-2-4-27(28)32-30)29(39)16-21-6-8-24(9-7-21)35-12-10-34(11-13-35)19-22-14-25(37)17-26(38)15-22/h2-9,14-15,17-18,32,37-38H,10-13,16,19-20H2,1H3	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))	BDBM50283952 (CHEMBL4173250) Show SMILES Cn1ncc2CN(C(=O)Cc3ccc(cc3)N3CCN(Cc4cc(O)cc(O)c4)CC3)c3ccccc3Nc12 Show InChI InChI=1S/C30H32N6O3/c1-33-30-23(18-31-33)20-36(28-5-3-2-4-27(28)32-30)29(39)16-21-6-8-24(9-7-21)35-12-10-34(11-13-35)19-22-14-25(37)17-26(38)15-22/h2-9,14-15,17-18,32,37-38H,10-13,16,19-20H2,1H3	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
Vasopressin V1a receptor (Homo sapiens (Human))	BDBM50283952 (CHEMBL4173250) Show SMILES Cn1ncc2CN(C(=O)Cc3ccc(cc3)N3CCN(Cc4cc(O)cc(O)c4)CC3)c3ccccc3Nc12 Show InChI InChI=1S/C30H32N6O3/c1-33-30-23(18-31-33)20-36(28-5-3-2-4-27(28)32-30)29(39)16-21-6-8-24(9-7-21)35-12-10-34(11-13-35)19-22-14-25(37)17-26(38)15-22/h2-9,14-15,17-18,32,37-38H,10-13,16,19-20H2,1H3	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
Oxytocin receptor (Homo sapiens (Human))	BDBM50283952 (CHEMBL4173250) Show SMILES Cn1ncc2CN(C(=O)Cc3ccc(cc3)N3CCN(Cc4cc(O)cc(O)c4)CC3)c3ccccc3Nc12 Show InChI InChI=1S/C30H32N6O3/c1-33-30-23(18-31-33)20-36(28-5-3-2-4-27(28)32-30)29(39)16-21-6-8-24(9-7-21)35-12-10-34(11-13-35)19-22-14-25(37)17-26(38)15-22/h2-9,14-15,17-18,32,37-38H,10-13,16,19-20H2,1H3	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