BDBM50328859 (3R,4S)-N-(5-(acetamidomethyl)-2-chlorobenzyl)-N-cyclopropyl-4-(4-(2-(2,6-dichloro-4-methylphenoxy)ethoxy)phenyl)piperidine-3-carboxamide::CHEMBL1269687

SMILES: CC(=O)NCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1

InChI Key: InChIKey=SJSGQQBOEMCRGY-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 = 50328859   

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
Renin (Homo sapiens (Human))	BDBM50328859 ((3R,4S)-N-(5-(acetamidomethyl)-2-chlorobenzyl)-N-c...) Show SMILES CC(=O)NCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1 |r| Show InChI InChI=1S/C34H38Cl3N3O4/c1-21-15-31(36)33(32(37)16-21)44-14-13-43-27-8-4-24(5-9-27)28-11-12-38-19-29(28)34(42)40(26-6-7-26)20-25-17-23(3-10-30(25)35)18-39-22(2)41/h3-5,8-10,15-17,26,28-29,38H,6-7,11-14,18-20H2,1-2H3,(H,39,41)/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	4.10	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)
Renin (Homo sapiens (Human))	BDBM50328859 ((3R,4S)-N-(5-(acetamidomethyl)-2-chlorobenzyl)-N-c...) Show SMILES CC(=O)NCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1 |r| Show InChI InChI=1S/C34H38Cl3N3O4/c1-21-15-31(36)33(32(37)16-21)44-14-13-43-27-8-4-24(5-9-27)28-11-12-38-19-29(28)34(42)40(26-6-7-26)20-25-17-23(3-10-30(25)35)18-39-22(2)41/h3-5,8-10,15-17,26,28-29,38H,6-7,11-14,18-20H2,1-2H3,(H,39,41)/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	0.160	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))	BDBM50328859 ((3R,4S)-N-(5-(acetamidomethyl)-2-chlorobenzyl)-N-c...) Show SMILES CC(=O)NCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1 |r| Show InChI InChI=1S/C34H38Cl3N3O4/c1-21-15-31(36)33(32(37)16-21)44-14-13-43-27-8-4-24(5-9-27)28-11-12-38-19-29(28)34(42)40(26-6-7-26)20-25-17-23(3-10-30(25)35)18-39-22(2)41/h3-5,8-10,15-17,26,28-29,38H,6-7,11-14,18-20H2,1-2H3,(H,39,41)/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	8.40E+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
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50328859 ((3R,4S)-N-(5-(acetamidomethyl)-2-chlorobenzyl)-N-c...) Show SMILES CC(=O)NCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1 |r| Show InChI InChI=1S/C34H38Cl3N3O4/c1-21-15-31(36)33(32(37)16-21)44-14-13-43-27-8-4-24(5-9-27)28-11-12-38-19-29(28)34(42)40(26-6-7-26)20-25-17-23(3-10-30(25)35)18-39-22(2)41/h3-5,8-10,15-17,26,28-29,38H,6-7,11-14,18-20H2,1-2H3,(H,39,41)/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	5.10E+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