BDBM50004441 (2R,4R)-ketoconazole::1-acetyl-4-(4-{[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine::CHEMBL328863

SMILES: CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1

InChI Key: InChIKey=XMAYWYJOQHXEEK-BVAGGSTKSA-N

Data: 9 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 9 hits for monomerid = 50004441   

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 51 (Rattus norvegicus)	BDBM50004441 ((2R,4R)-ketoconazole | 1-acetyl-4-(4-{[(2R,4R)-2-(...) Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.37E+3	n/a	n/a	n/a	n/a	n/a	n/a
Syntex Research Curated by ChEMBL					Assay Description Inhibition of lanosterol 14 alpha-demethylase cytochrome P450 51A				J Med Chem 35: 2818-25 (1992) BindingDB Entry DOI: 10.7270/Q24Q7SZT
					More data for this Ligand-Target Pair
Cytochrome P450 19A1 (Homo sapiens (Human))	BDBM50004441 ((2R,4R)-ketoconazole | 1-acetyl-4-(4-{[(2R,4R)-2-(...) Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.83E+4	n/a	n/a	n/a	n/a	n/a	n/a
Syntex Research Curated by ChEMBL					Assay Description Inhibition of cytochrome P450 19A1 involved in steroid biosynthesis				J Med Chem 35: 2818-25 (1992) BindingDB Entry DOI: 10.7270/Q24Q7SZT
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50004441 ((2R,4R)-ketoconazole | 1-acetyl-4-(4-{[(2R,4R)-2-(...) Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	897	n/a	n/a	n/a	n/a	n/a	n/a
Syntex Research Curated by ChEMBL					Assay Description Inhibition of progesterone 6-beta-hydroxylase in rat hepatic microsomes				J Med Chem 35: 2818-25 (1992) BindingDB Entry DOI: 10.7270/Q24Q7SZT
					More data for this Ligand-Target Pair
Cytochrome P450 2A2 (Rattus norvegicus)	BDBM50004441 ((2R,4R)-ketoconazole | 1-acetyl-4-(4-{[(2R,4R)-2-(...) Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26+/m1/s1	KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	728	n/a	n/a	n/a	n/a	n/a	n/a
Syntex Research Curated by ChEMBL					Assay Description Inhibition of cytochrome P450 progesterone 15-alpha hydroxylase				J Med Chem 35: 2818-25 (1992) BindingDB Entry DOI: 10.7270/Q24Q7SZT
					More data for this Ligand-Target Pair
Cytochrome P450 21 (Homo sapiens (Human))	BDBM50004441 ((2R,4R)-ketoconazole | 1-acetyl-4-(4-{[(2R,4R)-2-(...) Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	6.57E+3	n/a	n/a	n/a	n/a	n/a	n/a
Syntex Research Curated by ChEMBL					Assay Description Inhibition of Progesterone 21-hydroxylase cytochrome P450 21				J Med Chem 35: 2818-25 (1992) BindingDB Entry DOI: 10.7270/Q24Q7SZT
					More data for this Ligand-Target Pair
Cytochrome P450 11B1 (Bos taurus)	BDBM50004441 ((2R,4R)-ketoconazole | 1-acetyl-4-(4-{[(2R,4R)-2-(...) Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26+/m1/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	135	n/a	n/a	n/a	n/a	n/a	n/a
Syntex Research Curated by ChEMBL					Assay Description Inhibition of Corticoid 11-beta-hydroxylase cytochrome P450				J Med Chem 35: 2818-25 (1992) BindingDB Entry DOI: 10.7270/Q24Q7SZT
					More data for this Ligand-Target Pair
Cytochrome P450 2C11 (Rattus norvegicus)	BDBM50004441 ((2R,4R)-ketoconazole | 1-acetyl-4-(4-{[(2R,4R)-2-(...) Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.04E+4	n/a	n/a	n/a	n/a	n/a	n/a
Syntex Research Curated by ChEMBL					Assay Description Inhibition of cytochrome P450 progesterone 2-alpha-hydroxylase				J Med Chem 35: 2818-25 (1992) BindingDB Entry DOI: 10.7270/Q24Q7SZT
					More data for this Ligand-Target Pair
Cytochrome P450 11A1 (Rattus norvegicus)	BDBM50004441 ((2R,4R)-ketoconazole | 1-acetyl-4-(4-{[(2R,4R)-2-(...) Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.92E+3	n/a	n/a	n/a	n/a	n/a	n/a
Syntex Research Curated by ChEMBL					Assay Description Inhibition of cholesterol side chain cleavage cytochrome P450				J Med Chem 35: 2818-25 (1992) BindingDB Entry DOI: 10.7270/Q24Q7SZT
					More data for this Ligand-Target Pair
Cytochrome P450 7A1 (Rattus norvegicus)	BDBM50004441 ((2R,4R)-ketoconazole | 1-acetyl-4-(4-{[(2R,4R)-2-(...) Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.25E+3	n/a	n/a	n/a	n/a	n/a	n/a
Syntex Research Curated by ChEMBL					Assay Description Inhibition of cytochrome P450 Cholesterol 7-alpha-hydroxylase				J Med Chem 35: 2818-25 (1992) BindingDB Entry DOI: 10.7270/Q24Q7SZT
					More data for this Ligand-Target Pair