BDBM50328848 (3R,4S)-N-(2-chloro-5-(2-(ethylamino)ethyl)benzyl)-N-cyclopropyl-4-(4-(2-(2,6-dichloro-4-methylphenoxy)ethoxy)phenyl)piperidine-3-carboxamide::CHEMBL1269676

SMILES: CCNCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1

InChI Key: InChIKey=KXNILSUQHBEFOR-IHLOFXLRSA-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 = 50328848   

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))	BDBM50328848 ((3R,4S)-N-(2-chloro-5-(2-(ethylamino)ethyl)benzyl)...) Show SMILES CCNCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1 |r| Show InChI InChI=1S/C35H42Cl3N3O3/c1-3-39-14-12-24-4-11-31(36)26(20-24)22-41(27-7-8-27)35(42)30-21-40-15-13-29(30)25-5-9-28(10-6-25)43-16-17-44-34-32(37)18-23(2)19-33(34)38/h4-6,9-11,18-20,27,29-30,39-40H,3,7-8,12-17,21-22H2,1-2H3/t29-,30+/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	1.50E+4	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
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50328848 ((3R,4S)-N-(2-chloro-5-(2-(ethylamino)ethyl)benzyl)...) Show SMILES CCNCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1 |r| Show InChI InChI=1S/C35H42Cl3N3O3/c1-3-39-14-12-24-4-11-31(36)26(20-24)22-41(27-7-8-27)35(42)30-21-40-15-13-29(30)25-5-9-28(10-6-25)43-16-17-44-34-32(37)18-23(2)19-33(34)38/h4-6,9-11,18-20,27,29-30,39-40H,3,7-8,12-17,21-22H2,1-2H3/t29-,30+/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	1.80E+4	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))	BDBM50328848 ((3R,4S)-N-(2-chloro-5-(2-(ethylamino)ethyl)benzyl)...) Show SMILES CCNCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1 |r| Show InChI InChI=1S/C35H42Cl3N3O3/c1-3-39-14-12-24-4-11-31(36)26(20-24)22-41(27-7-8-27)35(42)30-21-40-15-13-29(30)25-5-9-28(10-6-25)43-16-17-44-34-32(37)18-23(2)19-33(34)38/h4-6,9-11,18-20,27,29-30,39-40H,3,7-8,12-17,21-22H2,1-2H3/t29-,30+/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	0.400	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)
Renin (Homo sapiens (Human))	BDBM50328848 ((3R,4S)-N-(2-chloro-5-(2-(ethylamino)ethyl)benzyl)...) Show SMILES CCNCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1 |r| Show InChI InChI=1S/C35H42Cl3N3O3/c1-3-39-14-12-24-4-11-31(36)26(20-24)22-41(27-7-8-27)35(42)30-21-40-15-13-29(30)25-5-9-28(10-6-25)43-16-17-44-34-32(37)18-23(2)19-33(34)38/h4-6,9-11,18-20,27,29-30,39-40H,3,7-8,12-17,21-22H2,1-2H3/t29-,30+/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	19	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)