BDBM50328856 (3R,4S)-N-(2-chloro-5-(3-(methylamino)-3-oxopropyl)benzyl)-N-cyclopropyl-4-(4-(2-(2,6-dichloro-4-methylphenoxy)ethoxy)phenyl)piperidine-3-carboxamide::CHEMBL1269683

SMILES: CNC(=O)CCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1

InChI Key: InChIKey=OBZVMSKEVPNTKM-WDYNHAJCSA-N

Data: 4 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 = 50328856   

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
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50328856 ((3R,4S)-N-(2-chloro-5-(3-(methylamino)-3-oxopropyl...) Show SMILES CNC(=O)CCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1 |r| Show InChI InChI=1S/C35H40Cl3N3O4/c1-22-17-31(37)34(32(38)18-22)45-16-15-44-27-9-5-24(6-10-27)28-13-14-40-20-29(28)35(43)41(26-7-8-26)21-25-19-23(3-11-30(25)36)4-12-33(42)39-2/h3,5-6,9-11,17-19,26,28-29,40H,4,7-8,12-16,20-21H2,1-2H3,(H,39,42)/t28-,29+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd Curated by ChEMBL					Assay Description Inhibition of CYP3A4 using midazolam as substrate				Bioorg Med Chem Lett 20: 6286-90 (2010) Article DOI: 10.1016/j.bmcl.2010.08.086 BindingDB Entry DOI: 10.7270/Q2WD40T3
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50328856 ((3R,4S)-N-(2-chloro-5-(3-(methylamino)-3-oxopropyl...) Show SMILES CNC(=O)CCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1 |r| Show InChI InChI=1S/C35H40Cl3N3O4/c1-22-17-31(37)34(32(38)18-22)45-16-15-44-27-9-5-24(6-10-27)28-13-14-40-20-29(28)35(43)41(26-7-8-26)21-25-19-23(3-11-30(25)36)4-12-33(42)39-2/h3,5-6,9-11,17-19,26,28-29,40H,4,7-8,12-16,20-21H2,1-2H3,(H,39,42)/t28-,29+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd Curated by ChEMBL					Assay Description Inhibition of renin in plasma				Bioorg Med Chem Lett 20: 6286-90 (2010) Article DOI: 10.1016/j.bmcl.2010.08.086 BindingDB Entry DOI: 10.7270/Q2WD40T3
					More data for this Ligand-Target Pair				3D Structure (docked)
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50328856 ((3R,4S)-N-(2-chloro-5-(3-(methylamino)-3-oxopropyl...) Show SMILES CNC(=O)CCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1 |r| Show InChI InChI=1S/C35H40Cl3N3O4/c1-22-17-31(37)34(32(38)18-22)45-16-15-44-27-9-5-24(6-10-27)28-13-14-40-20-29(28)35(43)41(26-7-8-26)21-25-19-23(3-11-30(25)36)4-12-33(42)39-2/h3,5-6,9-11,17-19,26,28-29,40H,4,7-8,12-16,20-21H2,1-2H3,(H,39,42)/t28-,29+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd Curated by ChEMBL					Assay Description Inhibition of CYP3A4 using testosterone as substrate				Bioorg Med Chem Lett 20: 6286-90 (2010) Article DOI: 10.1016/j.bmcl.2010.08.086 BindingDB Entry DOI: 10.7270/Q2WD40T3
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50328856 ((3R,4S)-N-(2-chloro-5-(3-(methylamino)-3-oxopropyl...) Show SMILES CNC(=O)CCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1 |r| Show InChI InChI=1S/C35H40Cl3N3O4/c1-22-17-31(37)34(32(38)18-22)45-16-15-44-27-9-5-24(6-10-27)28-13-14-40-20-29(28)35(43)41(26-7-8-26)21-25-19-23(3-11-30(25)36)4-12-33(42)39-2/h3,5-6,9-11,17-19,26,28-29,40H,4,7-8,12-16,20-21H2,1-2H3,(H,39,42)/t28-,29+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.110	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd Curated by ChEMBL					Assay Description Inhibition of renin in buffer				Bioorg Med Chem Lett 20: 6286-90 (2010) Article DOI: 10.1016/j.bmcl.2010.08.086 BindingDB Entry DOI: 10.7270/Q2WD40T3
					More data for this Ligand-Target Pair				3D Structure (docked)