Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 130'   

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 130 (Mycobacterium tuberculosis)	BDBM92569 (Arylamine compound 2) Show SMILES Nc1ccc(Sc2ccc(cc2)N2C(=O)c3ccc(N)cc3C2=O)cc1 Show InChI InChI=1S/C20H15N3O2S/c21-12-1-6-15(7-2-12)26-16-8-4-14(5-9-16)23-19(24)17-10-3-13(22)11-18(17)20(23)25/h1-11H,21-22H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank MMDB PC cid PC sid PDB UniChem Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	n/a	1.08E+3	n/a	n/a	n/a	n/a	n/a
University of California, San Francisco					Assay Description Binding assay using CYP130, CYP130 (G234) or CYP142.				J Biol Chem 284: 25211-9 (2009) Article DOI: 10.1074/jbc.M109.017632 BindingDB Entry DOI: 10.7270/Q2RR1WVC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 130 (Mycobacterium tuberculosis)	BDBM31774 (CHEMBL104 | Canesten | Clotrimazole | Lotrimin | M...) Show SMILES Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1 Show InChI InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	1.33E+4	n/a	n/a	n/a	n/a	n/a
Swansea University Curated by ChEMBL					Assay Description Binding affinity to Mycobacterium tuberculosis CYP130				Antimicrob Agents Chemother 53: 1157-64 (2009) Article DOI: 10.1128/AAC.01237-08 BindingDB Entry DOI: 10.7270/Q22V2GCB
					More data for this Ligand-Target Pair
Cytochrome P450 130 (Mycobacterium tuberculosis)	BDBM92571 (Arylamine compound 5) Show SMILES Nc1ccc(Oc2ccc3nc(-c4ccccn4)c(nc3c2)-c2ccccn2)cc1 Show InChI InChI=1S/C24H17N5O/c25-16-7-9-17(10-8-16)30-18-11-12-19-22(15-18)29-24(21-6-2-4-14-27-21)23(28-19)20-5-1-3-13-26-20/h1-15H,25H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	1.34E+3	n/a	n/a	n/a	n/a	n/a
University of California, San Francisco					Assay Description Binding assay using CYP130, CYP130 (G234) or CYP142.				J Biol Chem 284: 25211-9 (2009) Article DOI: 10.1074/jbc.M109.017632 BindingDB Entry DOI: 10.7270/Q2RR1WVC
					More data for this Ligand-Target Pair
Cytochrome P450 130 (Mycobacterium tuberculosis)	BDBM92572 (Aniline | Ph-NH2) Show SMILES Nc1ccccc1 Show InChI InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	n/a	5.52E+4	n/a	n/a	n/a	n/a	n/a
University of California, San Francisco					Assay Description Binding assay using CYP130, CYP130 (G234) or CYP142.				J Biol Chem 284: 25211-9 (2009) Article DOI: 10.1074/jbc.M109.017632 BindingDB Entry DOI: 10.7270/Q2RR1WVC
					More data for this Ligand-Target Pair
Cytochrome P450 130 (Mycobacterium tuberculosis)	BDBM10999 (Benzenemethanamine | Bn-NH2 | CHEMBL522 | benzylam...) Show SMILES NCc1ccccc1 Show InChI InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	9.99E+6	n/a	n/a	n/a	n/a	n/a
University of California, San Francisco					Assay Description Binding assay using CYP130, CYP130 (G234) or CYP142.				J Biol Chem 284: 25211-9 (2009) Article DOI: 10.1074/jbc.M109.017632 BindingDB Entry DOI: 10.7270/Q2RR1WVC
					More data for this Ligand-Target Pair
Cytochrome P450 130 (Mycobacterium tuberculosis)	BDBM31773 (ECONAZOLE | Econazole nitrate | Gyno-pevaryl | Pev...) Show SMILES Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 Show InChI InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	1.93E+3	n/a	n/a	n/a	n/a	n/a
University of California, San Francisco					Assay Description Binding assay using CYP130, CYP130 (G234) or CYP142.				J Biol Chem 284: 25211-9 (2009) Article DOI: 10.1074/jbc.M109.017632 BindingDB Entry DOI: 10.7270/Q2RR1WVC
					More data for this Ligand-Target Pair
Cytochrome P450 130 (Mycobacterium tuberculosis)	BDBM31774 (CHEMBL104 | Canesten | Clotrimazole | Lotrimin | M...) Show SMILES Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1 Show InChI InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	1.33E+4	n/a	n/a	n/a	n/a	n/a
University of California, San Francisco					Assay Description Binding assay using CYP130, CYP130 (G234) or CYP142.				J Biol Chem 284: 25211-9 (2009) Article DOI: 10.1074/jbc.M109.017632 BindingDB Entry DOI: 10.7270/Q2RR1WVC
					More data for this Ligand-Target Pair
Cytochrome P450 130 (Mycobacterium tuberculosis)	BDBM92569 (Arylamine compound 2) Show SMILES Nc1ccc(Sc2ccc(cc2)N2C(=O)c3ccc(N)cc3C2=O)cc1 Show InChI InChI=1S/C20H15N3O2S/c21-12-1-6-15(7-2-12)26-16-8-4-14(5-9-16)23-19(24)17-10-3-13(22)11-18(17)20(23)25/h1-11H,21-22H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	4.90E+3	n/a	n/a	n/a	n/a	n/a
University of California, San Francisco					Assay Description Binding assay using CYP130, CYP130 (G234) or CYP142.				J Biol Chem 284: 25211-9 (2009) Article DOI: 10.1074/jbc.M109.017632 BindingDB Entry DOI: 10.7270/Q2RR1WVC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 130 (Mycobacterium tuberculosis)	BDBM92570 (Arylamine compound 4) Show SMILES Cc1cccc(c1)-n1cnc2cc(N)ccc12 Show InChI InChI=1S/C14H13N3/c1-10-3-2-4-12(7-10)17-9-16-13-8-11(15)5-6-14(13)17/h2-9H,15H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	3.26E+4	n/a	n/a	n/a	n/a	n/a
University of California, San Francisco					Assay Description Binding assay using CYP130, CYP130 (G234) or CYP142.				J Biol Chem 284: 25211-9 (2009) Article DOI: 10.1074/jbc.M109.017632 BindingDB Entry DOI: 10.7270/Q2RR1WVC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 130 (Mycobacterium tuberculosis)	BDBM92571 (Arylamine compound 5) Show SMILES Nc1ccc(Oc2ccc3nc(-c4ccccn4)c(nc3c2)-c2ccccn2)cc1 Show InChI InChI=1S/C24H17N5O/c25-16-7-9-17(10-8-16)30-18-11-12-19-22(15-18)29-24(21-6-2-4-14-27-21)23(28-19)20-5-1-3-13-26-20/h1-15H,25H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	7.02E+3	n/a	n/a	n/a	n/a	n/a
University of California, San Francisco					Assay Description Binding assay using CYP130, CYP130 (G234) or CYP142.				J Biol Chem 284: 25211-9 (2009) Article DOI: 10.1074/jbc.M109.017632 BindingDB Entry DOI: 10.7270/Q2RR1WVC
					More data for this Ligand-Target Pair
Cytochrome P450 130 (Mycobacterium tuberculosis)	BDBM92572 (Aniline | Ph-NH2) Show SMILES Nc1ccccc1 Show InChI InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	n/a	2.50E+6	n/a	n/a	n/a	n/a	n/a
University of California, San Francisco					Assay Description Binding assay using CYP130, CYP130 (G234) or CYP142.				J Biol Chem 284: 25211-9 (2009) Article DOI: 10.1074/jbc.M109.017632 BindingDB Entry DOI: 10.7270/Q2RR1WVC
					More data for this Ligand-Target Pair
Cytochrome P450 130 (Mycobacterium tuberculosis)	BDBM10999 (Benzenemethanamine | Bn-NH2 | CHEMBL522 | benzylam...) Show SMILES NCc1ccccc1 Show InChI InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	1.00E+7	n/a	n/a	n/a	n/a	n/a
University of California, San Francisco					Assay Description Binding assay using CYP130, CYP130 (G234) or CYP142.				J Biol Chem 284: 25211-9 (2009) Article DOI: 10.1074/jbc.M109.017632 BindingDB Entry DOI: 10.7270/Q2RR1WVC
					More data for this Ligand-Target Pair
Cytochrome P450 130 (Mycobacterium tuberculosis)	BDBM31773 (ECONAZOLE | Econazole nitrate | Gyno-pevaryl | Pev...) Show SMILES Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 Show InChI InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	4.50E+3	n/a	n/a	n/a	n/a	n/a
University of California, San Francisco					Assay Description Binding assay using CYP130, CYP130 (G234) or CYP142.				J Biol Chem 284: 25211-9 (2009) Article DOI: 10.1074/jbc.M109.017632 BindingDB Entry DOI: 10.7270/Q2RR1WVC
					More data for this Ligand-Target Pair
Cytochrome P450 130 (Mycobacterium tuberculosis)	BDBM31774 (CHEMBL104 | Canesten | Clotrimazole | Lotrimin | M...) Show SMILES Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1 Show InChI InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	6.10E+3	n/a	n/a	n/a	n/a	n/a
University of California, San Francisco					Assay Description Binding assay using CYP130, CYP130 (G234) or CYP142.				J Biol Chem 284: 25211-9 (2009) Article DOI: 10.1074/jbc.M109.017632 BindingDB Entry DOI: 10.7270/Q2RR1WVC
					More data for this Ligand-Target Pair
Cytochrome P450 130 (Mycobacterium tuberculosis)	BDBM92570 (Arylamine compound 4) Show SMILES Cc1cccc(c1)-n1cnc2cc(N)ccc12 Show InChI InChI=1S/C14H13N3/c1-10-3-2-4-12(7-10)17-9-16-13-8-11(15)5-6-14(13)17/h2-9H,15H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank MMDB PC cid PC sid PDB UniChem Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	n/a	4.80E+3	n/a	n/a	n/a	n/a	n/a
University of California, San Francisco					Assay Description Binding assay using CYP130, CYP130 (G234) or CYP142.				J Biol Chem 284: 25211-9 (2009) Article DOI: 10.1074/jbc.M109.017632 BindingDB Entry DOI: 10.7270/Q2RR1WVC
					More data for this Ligand-Target Pair				3D Structure (crystal)