Compile Data Set for Download or QSAR

Found 32 hits with Last Name = 'mugumbate' and Initial = 'gc'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Cytochrome P450 2C8 (Homo sapiens (Human))	BDBM50438845 (CHEMBL2413882) Show SMILES CC(C)(C)n1nnnc1C(N1CCCC1)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1 Show InChI InChI=1S/C25H28ClN7/c1-25(2,3)33-24(29-30-31-33)23(32-13-4-5-14-32)17-7-6-8-19(15-17)28-21-11-12-27-22-16-18(26)9-10-20(21)22/h6-12,15-16,23H,4-5,13-14H2,1-3H3,(H,27,28)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP2C8 in human liver microsomes assessed as paclitaxel 6alpha-hydroxylation after 20 mins by LC-MS analysis				Bioorg Med Chem 21: 4904-13 (2013) Article DOI: 10.1016/j.bmc.2013.06.067 BindingDB Entry DOI: 10.7270/Q2WH2RD3
					More data for this Ligand-Target Pair
Cytochrome P450 2C8 (Homo sapiens (Human))	BDBM50438846 (CHEMBL2413881) Show SMILES CCN(CC)C(c1nnnn1C(C)(C)C)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1 Show InChI InChI=1S/C25H30ClN7/c1-6-32(7-2)23(24-29-30-31-33(24)25(3,4)5)17-9-8-10-19(15-17)28-21-13-14-27-22-16-18(26)11-12-20(21)22/h8-16,23H,6-7H2,1-5H3,(H,27,28)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	220	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP2C8 in human liver microsomes assessed as paclitaxel 6alpha-hydroxylation after 20 mins by LC-MS analysis				Bioorg Med Chem 21: 4904-13 (2013) Article DOI: 10.1016/j.bmc.2013.06.067 BindingDB Entry DOI: 10.7270/Q2WH2RD3
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50438846 (CHEMBL2413881) Show SMILES CCN(CC)C(c1nnnn1C(C)(C)C)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1 Show InChI InChI=1S/C25H30ClN7/c1-6-32(7-2)23(24-29-30-31-33(24)25(3,4)5)17-9-8-10-19(15-17)28-21-13-14-27-22-16-18(26)11-12-20(21)22/h8-16,23H,6-7H2,1-5H3,(H,27,28)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.31E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes assessed as bufuralol 1'-hydroxylation after 20 mins by LCMS analysis				Bioorg Med Chem 21: 4904-13 (2013) Article DOI: 10.1016/j.bmc.2013.06.067 BindingDB Entry DOI: 10.7270/Q2WH2RD3
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50438846 (CHEMBL2413881) Show SMILES CCN(CC)C(c1nnnn1C(C)(C)C)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1 Show InChI InChI=1S/C25H30ClN7/c1-6-32(7-2)23(24-29-30-31-33(24)25(3,4)5)17-9-8-10-19(15-17)28-21-13-14-27-22-16-18(26)11-12-20(21)22/h8-16,23H,6-7H2,1-5H3,(H,27,28)	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	2.43E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes assessed as diclofenac 4'-hydroxylation after 20 mins by LCMS analysis				Bioorg Med Chem 21: 4904-13 (2013) Article DOI: 10.1016/j.bmc.2013.06.067 BindingDB Entry DOI: 10.7270/Q2WH2RD3
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50438845 (CHEMBL2413882) Show SMILES CC(C)(C)n1nnnc1C(N1CCCC1)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1 Show InChI InChI=1S/C25H28ClN7/c1-25(2,3)33-24(29-30-31-33)23(32-13-4-5-14-32)17-7-6-8-19(15-17)28-21-11-12-27-22-16-18(26)9-10-20(21)22/h6-12,15-16,23H,4-5,13-14H2,1-3H3,(H,27,28)	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	2.54E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in human liver microsomes assessed as phenacetin O-deethylation after 20 mins by LC-MS analysis				Bioorg Med Chem 21: 4904-13 (2013) Article DOI: 10.1016/j.bmc.2013.06.067 BindingDB Entry DOI: 10.7270/Q2WH2RD3
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50438845 (CHEMBL2413882) Show SMILES CC(C)(C)n1nnnc1C(N1CCCC1)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1 Show InChI InChI=1S/C25H28ClN7/c1-25(2,3)33-24(29-30-31-33)23(32-13-4-5-14-32)17-7-6-8-19(15-17)28-21-11-12-27-22-16-18(26)9-10-20(21)22/h6-12,15-16,23H,4-5,13-14H2,1-3H3,(H,27,28)	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	3.14E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes assessed as diclofenac 4'-hydroxylation after 20 mins by LCMS analysis				Bioorg Med Chem 21: 4904-13 (2013) Article DOI: 10.1016/j.bmc.2013.06.067 BindingDB Entry DOI: 10.7270/Q2WH2RD3
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50438845 (CHEMBL2413882) Show SMILES CC(C)(C)n1nnnc1C(N1CCCC1)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1 Show InChI InChI=1S/C25H28ClN7/c1-25(2,3)33-24(29-30-31-33)23(32-13-4-5-14-32)17-7-6-8-19(15-17)28-21-11-12-27-22-16-18(26)9-10-20(21)22/h6-12,15-16,23H,4-5,13-14H2,1-3H3,(H,27,28)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.46E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes assessed as bufuralol 1'-hydroxylation after 20 mins by LCMS analysis				Bioorg Med Chem 21: 4904-13 (2013) Article DOI: 10.1016/j.bmc.2013.06.067 BindingDB Entry DOI: 10.7270/Q2WH2RD3
					More data for this Ligand-Target Pair
Cytochrome P450 2C8 (Homo sapiens (Human))	BDBM50444547 (CHEMBL3099819) Show SMILES Cc1ccc(cc1)C(NCCNc1ccnc2cc(Cl)ccc12)c1nnnn1C(C)(C)C Show InChI InChI=1S/C24H28ClN7/c1-16-5-7-17(8-6-16)22(23-29-30-31-32(23)24(2,3)4)28-14-13-27-20-11-12-26-21-15-18(25)9-10-19(20)21/h5-12,15,22,28H,13-14H2,1-4H3,(H,26,27)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.98E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP2C8 in human liver microsomes assessed as paclitaxel 6alpha-hydroxylation after 20 mins by LC-MS/MS analysis				ACS Med Chem Lett 4: 1198-202 (2013) Article DOI: 10.1021/ml400311r BindingDB Entry DOI: 10.7270/Q2SQ91TK
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50444546 (CHEMBL2414256) Show SMILES CC(C)(C)n1nnnc1C(NCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1 Show InChI InChI=1S/C23H25Cl2N7/c1-23(2,3)32-22(29-30-31-32)21(15-4-6-16(24)7-5-15)28-13-12-27-19-10-11-26-20-14-17(25)8-9-18(19)20/h4-11,14,21,28H,12-13H2,1-3H3,(H,26,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes assessed as bufuralol 1'-hydroxylation after 20 mins by LC-MS/MS analysis				ACS Med Chem Lett 4: 1198-202 (2013) Article DOI: 10.1021/ml400311r BindingDB Entry DOI: 10.7270/Q2SQ91TK
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50438846 (CHEMBL2413881) Show SMILES CCN(CC)C(c1nnnn1C(C)(C)C)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1 Show InChI InChI=1S/C25H30ClN7/c1-6-32(7-2)23(24-29-30-31-33(24)25(3,4)5)17-9-8-10-19(15-17)28-21-13-14-27-22-16-18(26)11-12-20(21)22/h8-16,23H,6-7H2,1-5H3,(H,27,28)	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	4.33E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in human liver microsomes assessed as phenacetin O-deethylation after 20 mins by LC-MS analysis				Bioorg Med Chem 21: 4904-13 (2013) Article DOI: 10.1016/j.bmc.2013.06.067 BindingDB Entry DOI: 10.7270/Q2WH2RD3
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50444546 (CHEMBL2414256) Show SMILES CC(C)(C)n1nnnc1C(NCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1 Show InChI InChI=1S/C23H25Cl2N7/c1-23(2,3)32-22(29-30-31-32)21(15-4-6-16(24)7-5-15)28-13-12-27-19-10-11-26-20-14-17(25)8-9-18(19)20/h4-11,14,21,28H,12-13H2,1-3H3,(H,26,27)	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	8.91E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes assessed as diclofenac 4'-hydroxylation after 20 mins by LC-MS/MS analysis				ACS Med Chem Lett 4: 1198-202 (2013) Article DOI: 10.1021/ml400311r BindingDB Entry DOI: 10.7270/Q2SQ91TK
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50444547 (CHEMBL3099819) Show SMILES Cc1ccc(cc1)C(NCCNc1ccnc2cc(Cl)ccc12)c1nnnn1C(C)(C)C Show InChI InChI=1S/C24H28ClN7/c1-16-5-7-17(8-6-16)22(23-29-30-31-32(23)24(2,3)4)28-14-13-27-20-11-12-26-21-15-18(25)9-10-19(20)21/h5-12,15,22,28H,13-14H2,1-4H3,(H,26,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.88E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes assessed as bufuralol 1'-hydroxylation after 20 mins by LC-MS/MS analysis				ACS Med Chem Lett 4: 1198-202 (2013) Article DOI: 10.1021/ml400311r BindingDB Entry DOI: 10.7270/Q2SQ91TK
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50444547 (CHEMBL3099819) Show SMILES Cc1ccc(cc1)C(NCCNc1ccnc2cc(Cl)ccc12)c1nnnn1C(C)(C)C Show InChI InChI=1S/C24H28ClN7/c1-16-5-7-17(8-6-16)22(23-29-30-31-32(23)24(2,3)4)28-14-13-27-20-11-12-26-21-15-18(25)9-10-19(20)21/h5-12,15,22,28H,13-14H2,1-4H3,(H,26,27)	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	1.03E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes assessed as diclofenac 4'-hydroxylation after 20 mins by LC-MS/MS analysis				ACS Med Chem Lett 4: 1198-202 (2013) Article DOI: 10.1021/ml400311r BindingDB Entry DOI: 10.7270/Q2SQ91TK
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50438846 (CHEMBL2413881) Show SMILES CCN(CC)C(c1nnnn1C(C)(C)C)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1 Show InChI InChI=1S/C25H30ClN7/c1-6-32(7-2)23(24-29-30-31-33(24)25(3,4)5)17-9-8-10-19(15-17)28-21-13-14-27-22-16-18(26)11-12-20(21)22/h8-16,23H,6-7H2,1-5H3,(H,27,28)	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	1.22E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes assessed as S-mephenytoin 4'-hydroxylation after 20 mins by LCMS analysis				Bioorg Med Chem 21: 4904-13 (2013) Article DOI: 10.1016/j.bmc.2013.06.067 BindingDB Entry DOI: 10.7270/Q2WH2RD3
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50444546 (CHEMBL2414256) Show SMILES CC(C)(C)n1nnnc1C(NCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1 Show InChI InChI=1S/C23H25Cl2N7/c1-23(2,3)32-22(29-30-31-32)21(15-4-6-16(24)7-5-15)28-13-12-27-19-10-11-26-20-14-17(25)8-9-18(19)20/h4-11,14,21,28H,12-13H2,1-3H3,(H,26,27)	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	1.24E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes assessed as S-mephenytoin 4'-hydroxylation after 20 mins by LC-MS/MS analysis				ACS Med Chem Lett 4: 1198-202 (2013) Article DOI: 10.1021/ml400311r BindingDB Entry DOI: 10.7270/Q2SQ91TK
					More data for this Ligand-Target Pair
Cytochrome P450 2C8 (Homo sapiens (Human))	BDBM50444546 (CHEMBL2414256) Show SMILES CC(C)(C)n1nnnc1C(NCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1 Show InChI InChI=1S/C23H25Cl2N7/c1-23(2,3)32-22(29-30-31-32)21(15-4-6-16(24)7-5-15)28-13-12-27-19-10-11-26-20-14-17(25)8-9-18(19)20/h4-11,14,21,28H,12-13H2,1-3H3,(H,26,27)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.27E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP2C8 in human liver microsomes assessed as paclitaxel 6alpha-hydroxylation after 20 mins by LC-MS/MS analysis				ACS Med Chem Lett 4: 1198-202 (2013) Article DOI: 10.1021/ml400311r BindingDB Entry DOI: 10.7270/Q2SQ91TK
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50438845 (CHEMBL2413882) Show SMILES CC(C)(C)n1nnnc1C(N1CCCC1)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1 Show InChI InChI=1S/C25H28ClN7/c1-25(2,3)33-24(29-30-31-33)23(32-13-4-5-14-32)17-7-6-8-19(15-17)28-21-11-12-27-22-16-18(26)9-10-20(21)22/h6-12,15-16,23H,4-5,13-14H2,1-3H3,(H,27,28)	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	1.38E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes assessed as S-mephenytoin 4'-hydroxylation after 20 mins by LCMS analysis				Bioorg Med Chem 21: 4904-13 (2013) Article DOI: 10.1016/j.bmc.2013.06.067 BindingDB Entry DOI: 10.7270/Q2WH2RD3
					More data for this Ligand-Target Pair
Cytochrome P450 2A6 (Homo sapiens (Human))	BDBM50438846 (CHEMBL2413881) Show SMILES CCN(CC)C(c1nnnn1C(C)(C)C)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1 Show InChI InChI=1S/C25H30ClN7/c1-6-32(7-2)23(24-29-30-31-33(24)25(3,4)5)17-9-8-10-19(15-17)28-21-13-14-27-22-16-18(26)11-12-20(21)22/h8-16,23H,6-7H2,1-5H3,(H,27,28)	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	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP2A6 in human liver microsomes assessed as coumarin 7-hydroxylation after 20 mins by LC-MS analysis				Bioorg Med Chem 21: 4904-13 (2013) Article DOI: 10.1016/j.bmc.2013.06.067 BindingDB Entry DOI: 10.7270/Q2WH2RD3
					More data for this Ligand-Target Pair
Cytochrome P450 2B6 (Homo sapiens (Human))	BDBM50438846 (CHEMBL2413881) Show SMILES CCN(CC)C(c1nnnn1C(C)(C)C)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1 Show InChI InChI=1S/C25H30ClN7/c1-6-32(7-2)23(24-29-30-31-33(24)25(3,4)5)17-9-8-10-19(15-17)28-21-13-14-27-22-16-18(26)11-12-20(21)22/h8-16,23H,6-7H2,1-5H3,(H,27,28)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP2B6 in human liver microsomes assessed as bupropion hydroxylation after 20 mins by LC-MS analysis				Bioorg Med Chem 21: 4904-13 (2013) Article DOI: 10.1016/j.bmc.2013.06.067 BindingDB Entry DOI: 10.7270/Q2WH2RD3
					More data for this Ligand-Target Pair
Cytochrome P450 2E1 (Homo sapiens (Human))	BDBM50438846 (CHEMBL2413881) Show SMILES CCN(CC)C(c1nnnn1C(C)(C)C)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1 Show InChI InChI=1S/C25H30ClN7/c1-6-32(7-2)23(24-29-30-31-33(24)25(3,4)5)17-9-8-10-19(15-17)28-21-13-14-27-22-16-18(26)11-12-20(21)22/h8-16,23H,6-7H2,1-5H3,(H,27,28)	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	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP2E1 in human liver microsomes assessed as chlorzoxazone 6-hydroxylation after 20 mins by LC-MS analysis				Bioorg Med Chem 21: 4904-13 (2013) Article DOI: 10.1016/j.bmc.2013.06.067 BindingDB Entry DOI: 10.7270/Q2WH2RD3
					More data for this Ligand-Target Pair
Cytochrome P450 2A6 (Homo sapiens (Human))	BDBM50438845 (CHEMBL2413882) Show SMILES CC(C)(C)n1nnnc1C(N1CCCC1)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1 Show InChI InChI=1S/C25H28ClN7/c1-25(2,3)33-24(29-30-31-33)23(32-13-4-5-14-32)17-7-6-8-19(15-17)28-21-11-12-27-22-16-18(26)9-10-20(21)22/h6-12,15-16,23H,4-5,13-14H2,1-3H3,(H,27,28)	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	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP2A6 in human liver microsomes assessed as coumarin 7-hydroxylation after 20 mins by LC-MS analysis				Bioorg Med Chem 21: 4904-13 (2013) Article DOI: 10.1016/j.bmc.2013.06.067 BindingDB Entry DOI: 10.7270/Q2WH2RD3
					More data for this Ligand-Target Pair
Cytochrome P450 2B6 (Homo sapiens (Human))	BDBM50438845 (CHEMBL2413882) Show SMILES CC(C)(C)n1nnnc1C(N1CCCC1)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1 Show InChI InChI=1S/C25H28ClN7/c1-25(2,3)33-24(29-30-31-33)23(32-13-4-5-14-32)17-7-6-8-19(15-17)28-21-11-12-27-22-16-18(26)9-10-20(21)22/h6-12,15-16,23H,4-5,13-14H2,1-3H3,(H,27,28)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP2B6 in human liver microsomes assessed as bupropion hydroxylation after 20 mins by LC-MS analysis				Bioorg Med Chem 21: 4904-13 (2013) Article DOI: 10.1016/j.bmc.2013.06.067 BindingDB Entry DOI: 10.7270/Q2WH2RD3
					More data for this Ligand-Target Pair
Cytochrome P450 2E1 (Homo sapiens (Human))	BDBM50438845 (CHEMBL2413882) Show SMILES CC(C)(C)n1nnnc1C(N1CCCC1)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1 Show InChI InChI=1S/C25H28ClN7/c1-25(2,3)33-24(29-30-31-33)23(32-13-4-5-14-32)17-7-6-8-19(15-17)28-21-11-12-27-22-16-18(26)9-10-20(21)22/h6-12,15-16,23H,4-5,13-14H2,1-3H3,(H,27,28)	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	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP2E1 in human liver microsomes assessed as chlorzoxazone 6-hydroxylation after 20 mins by LC-MS analysis				Bioorg Med Chem 21: 4904-13 (2013) Article DOI: 10.1016/j.bmc.2013.06.067 BindingDB Entry DOI: 10.7270/Q2WH2RD3
					More data for this Ligand-Target Pair
Cytochrome P450 2A6 (Homo sapiens (Human))	BDBM50444547 (CHEMBL3099819) Show SMILES Cc1ccc(cc1)C(NCCNc1ccnc2cc(Cl)ccc12)c1nnnn1C(C)(C)C Show InChI InChI=1S/C24H28ClN7/c1-16-5-7-17(8-6-16)22(23-29-30-31-32(23)24(2,3)4)28-14-13-27-20-11-12-26-21-15-18(25)9-10-19(20)21/h5-12,15,22,28H,13-14H2,1-4H3,(H,26,27)	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	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP2A6 in human liver microsomes assessed as coumarin 7-hydroxylation after 20 mins by LC-MS/MS analysis				ACS Med Chem Lett 4: 1198-202 (2013) Article DOI: 10.1021/ml400311r BindingDB Entry DOI: 10.7270/Q2SQ91TK
					More data for this Ligand-Target Pair
Cytochrome P450 2A6 (Homo sapiens (Human))	BDBM50444546 (CHEMBL2414256) Show SMILES CC(C)(C)n1nnnc1C(NCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1 Show InChI InChI=1S/C23H25Cl2N7/c1-23(2,3)32-22(29-30-31-32)21(15-4-6-16(24)7-5-15)28-13-12-27-19-10-11-26-20-14-17(25)8-9-18(19)20/h4-11,14,21,28H,12-13H2,1-3H3,(H,26,27)	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	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP2A6 in human liver microsomes assessed as coumarin 7-hydroxylation after 20 mins by LC-MS/MS analysis				ACS Med Chem Lett 4: 1198-202 (2013) Article DOI: 10.1021/ml400311r BindingDB Entry DOI: 10.7270/Q2SQ91TK
					More data for this Ligand-Target Pair
Cytochrome P450 2B6 (Homo sapiens (Human))	BDBM50444547 (CHEMBL3099819) Show SMILES Cc1ccc(cc1)C(NCCNc1ccnc2cc(Cl)ccc12)c1nnnn1C(C)(C)C Show InChI InChI=1S/C24H28ClN7/c1-16-5-7-17(8-6-16)22(23-29-30-31-32(23)24(2,3)4)28-14-13-27-20-11-12-26-21-15-18(25)9-10-19(20)21/h5-12,15,22,28H,13-14H2,1-4H3,(H,26,27)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP2B6 in human liver microsomes assessed as bupropion hydroxylation after 20 mins by LC-MS/MS analysis				ACS Med Chem Lett 4: 1198-202 (2013) Article DOI: 10.1021/ml400311r BindingDB Entry DOI: 10.7270/Q2SQ91TK
					More data for this Ligand-Target Pair
Cytochrome P450 2B6 (Homo sapiens (Human))	BDBM50444546 (CHEMBL2414256) Show SMILES CC(C)(C)n1nnnc1C(NCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1 Show InChI InChI=1S/C23H25Cl2N7/c1-23(2,3)32-22(29-30-31-32)21(15-4-6-16(24)7-5-15)28-13-12-27-19-10-11-26-20-14-17(25)8-9-18(19)20/h4-11,14,21,28H,12-13H2,1-3H3,(H,26,27)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP2B6 in human liver microsomes assessed as bupropion hydroxylation after 20 mins by LC-MS/MS analysis				ACS Med Chem Lett 4: 1198-202 (2013) Article DOI: 10.1021/ml400311r BindingDB Entry DOI: 10.7270/Q2SQ91TK
					More data for this Ligand-Target Pair
Cytochrome P450 2E1 (Homo sapiens (Human))	BDBM50444547 (CHEMBL3099819) Show SMILES Cc1ccc(cc1)C(NCCNc1ccnc2cc(Cl)ccc12)c1nnnn1C(C)(C)C Show InChI InChI=1S/C24H28ClN7/c1-16-5-7-17(8-6-16)22(23-29-30-31-32(23)24(2,3)4)28-14-13-27-20-11-12-26-21-15-18(25)9-10-19(20)21/h5-12,15,22,28H,13-14H2,1-4H3,(H,26,27)	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	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP2E1 in human liver microsomes assessed as chlorzoxazone 6-hydroxylation after 20 mins by LC-MS/MS analysis				ACS Med Chem Lett 4: 1198-202 (2013) Article DOI: 10.1021/ml400311r BindingDB Entry DOI: 10.7270/Q2SQ91TK
					More data for this Ligand-Target Pair
Cytochrome P450 2E1 (Homo sapiens (Human))	BDBM50444546 (CHEMBL2414256) Show SMILES CC(C)(C)n1nnnc1C(NCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1 Show InChI InChI=1S/C23H25Cl2N7/c1-23(2,3)32-22(29-30-31-32)21(15-4-6-16(24)7-5-15)28-13-12-27-19-10-11-26-20-14-17(25)8-9-18(19)20/h4-11,14,21,28H,12-13H2,1-3H3,(H,26,27)	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	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP2E1 in human liver microsomes assessed as chlorzoxazone 6-hydroxylation after 20 mins by LC-MS/MS analysis				ACS Med Chem Lett 4: 1198-202 (2013) Article DOI: 10.1021/ml400311r BindingDB Entry DOI: 10.7270/Q2SQ91TK
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50444547 (CHEMBL3099819) Show SMILES Cc1ccc(cc1)C(NCCNc1ccnc2cc(Cl)ccc12)c1nnnn1C(C)(C)C Show InChI InChI=1S/C24H28ClN7/c1-16-5-7-17(8-6-16)22(23-29-30-31-32(23)24(2,3)4)28-14-13-27-20-11-12-26-21-15-18(25)9-10-19(20)21/h5-12,15,22,28H,13-14H2,1-4H3,(H,26,27)	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	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes assessed as S-mephenytoin 4'-hydroxylation after 20 mins by LC-MS/MS analysis				ACS Med Chem Lett 4: 1198-202 (2013) Article DOI: 10.1021/ml400311r BindingDB Entry DOI: 10.7270/Q2SQ91TK
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50444546 (CHEMBL2414256) Show SMILES CC(C)(C)n1nnnc1C(NCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1 Show InChI InChI=1S/C23H25Cl2N7/c1-23(2,3)32-22(29-30-31-32)21(15-4-6-16(24)7-5-15)28-13-12-27-19-10-11-26-20-14-17(25)8-9-18(19)20/h4-11,14,21,28H,12-13H2,1-3H3,(H,26,27)	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	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in human liver microsomes assessed as phenacetin O-deethylation after 20 mins by LC-MS/MS analysis				ACS Med Chem Lett 4: 1198-202 (2013) Article DOI: 10.1021/ml400311r BindingDB Entry DOI: 10.7270/Q2SQ91TK
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50444547 (CHEMBL3099819) Show SMILES Cc1ccc(cc1)C(NCCNc1ccnc2cc(Cl)ccc12)c1nnnn1C(C)(C)C Show InChI InChI=1S/C24H28ClN7/c1-16-5-7-17(8-6-16)22(23-29-30-31-32(23)24(2,3)4)28-14-13-27-20-11-12-26-21-15-18(25)9-10-19(20)21/h5-12,15,22,28H,13-14H2,1-4H3,(H,26,27)	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	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in human liver microsomes assessed as phenacetin O-deethylation after 20 mins by LC-MS/MS analysis				ACS Med Chem Lett 4: 1198-202 (2013) Article DOI: 10.1021/ml400311r BindingDB Entry DOI: 10.7270/Q2SQ91TK
					More data for this Ligand-Target Pair