BDBM50466872 CHEMBL4281098

SMILES: CCOc1nc(Cl)ccc1C1(N2CCN(CC2)c2ccnc(C)c2)C(=O)N(c2ccc(cc12)C#N)S(=O)(=O)c1ccc(OC)cn1

InChI Key: InChIKey=ZLSVWMNWYLPEOW-UHFFFAOYSA-N

Data: 2 KI  2 IC50

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 4 hits for monomerid = 50466872   

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 V1b receptor (Homo sapiens (Human))	BDBM50466872 (CHEMBL4281098) Show SMILES CCOc1nc(Cl)ccc1C1(N2CCN(CC2)c2ccnc(C)c2)C(=O)N(c2ccc(cc12)C#N)S(=O)(=O)c1ccc(OC)cn1 Show InChI InChI=1S/C32H30ClN7O5S/c1-4-45-30-25(7-9-28(33)37-30)32(39-15-13-38(14-16-39)23-11-12-35-21(2)17-23)26-18-22(19-34)5-8-27(26)40(31(32)41)46(42,43)29-10-6-24(44-3)20-36-29/h5-12,17-18,20H,4,13-16H2,1-3H3	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Deutschland GmbH & Co. KG Curated by ChEMBL					Assay Description Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cell membranes after 60 mins by TopCount microplate scintillation counti...				Bioorg Med Chem Lett 28: 3260-3264 (2018) Article DOI: 10.1016/j.bmcl.2018.07.043 BindingDB Entry DOI: 10.7270/Q2CC13CC
					More data for this Ligand-Target Pair
Vasopressin V1b receptor (Homo sapiens (Human))	BDBM50466872 (CHEMBL4281098) Show SMILES CCOc1nc(Cl)ccc1C1(N2CCN(CC2)c2ccnc(C)c2)C(=O)N(c2ccc(cc12)C#N)S(=O)(=O)c1ccc(OC)cn1 Show InChI InChI=1S/C32H30ClN7O5S/c1-4-45-30-25(7-9-28(33)37-30)32(39-15-13-38(14-16-39)23-11-12-35-21(2)17-23)26-18-22(19-34)5-8-27(26)40(31(32)41)46(42,43)29-10-6-24(44-3)20-36-29/h5-12,17-18,20H,4,13-16H2,1-3H3	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Deutschland GmbH & Co. KG Curated by ChEMBL					Assay Description Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cell membranes after 60 mins by TopCount microplate scintillation counti...				Bioorg Med Chem Lett 28: 3260-3264 (2018) Article DOI: 10.1016/j.bmcl.2018.07.043 BindingDB Entry DOI: 10.7270/Q2CC13CC
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50466872 (CHEMBL4281098) Show SMILES CCOc1nc(Cl)ccc1C1(N2CCN(CC2)c2ccnc(C)c2)C(=O)N(c2ccc(cc12)C#N)S(=O)(=O)c1ccc(OC)cn1 Show InChI InChI=1S/C32H30ClN7O5S/c1-4-45-30-25(7-9-28(33)37-30)32(39-15-13-38(14-16-39)23-11-12-35-21(2)17-23)26-18-22(19-34)5-8-27(26)40(31(32)41)46(42,43)29-10-6-24(44-3)20-36-29/h5-12,17-18,20H,4,13-16H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Deutschland GmbH & Co. KG Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes in presence of NADPH and Luciferin BE 50				Bioorg Med Chem Lett 28: 3260-3264 (2018) Article DOI: 10.1016/j.bmcl.2018.07.043 BindingDB Entry DOI: 10.7270/Q2CC13CC
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50466872 (CHEMBL4281098) Show SMILES CCOc1nc(Cl)ccc1C1(N2CCN(CC2)c2ccnc(C)c2)C(=O)N(c2ccc(cc12)C#N)S(=O)(=O)c1ccc(OC)cn1 Show InChI InChI=1S/C32H30ClN7O5S/c1-4-45-30-25(7-9-28(33)37-30)32(39-15-13-38(14-16-39)23-11-12-35-21(2)17-23)26-18-22(19-34)5-8-27(26)40(31(32)41)46(42,43)29-10-6-24(44-3)20-36-29/h5-12,17-18,20H,4,13-16H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Deutschland GmbH & Co. KG Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes in presence of NADPH and Luciferin BE 50				Bioorg Med Chem Lett 28: 3260-3264 (2018) Article DOI: 10.1016/j.bmcl.2018.07.043 BindingDB Entry DOI: 10.7270/Q2CC13CC
					More data for this Ligand-Target Pair