Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 125 (CYP125)'   

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
Steroid C26-monooxygenase (Mycobacterium tuberculosis)	BDBM20192 ((1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-...) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C |t:9| Show InChI InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a
Manchester Interdisciplinary Biocentre					Assay Description Substrate and ligand binding assay using UV- visible absorbance analysis of CYP142 was done on a Cary UV-50 UV-visible scanning spectrophotometer (Va...				J Biol Chem 285: 38270-82 (2010) Article DOI: 10.1074/jbc.M110.164293 BindingDB Entry DOI: 10.7270/Q2251GR0
					More data for this Ligand-Target Pair				3D Structure (docked)
Steroid C26-monooxygenase (Mycobacterium tuberculosis)	BDBM50485311 (CHEMBL2048318 | Cholesta-5,25-dienol) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)=C |r,t:9| Show InChI InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,19,21-25,28H,1,6-8,10-17H2,2-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	250	n/a	n/a	n/a	n/a	n/a
University of California San Francisco Curated by ChEMBL					Assay Description Binding affinity to Mycobacterium tuberculosis CYP125A1 by UV-visible spectrophotometry				Bioorg Med Chem 20: 4064-81 (2012) Article DOI: 10.1016/j.bmc.2012.05.003 BindingDB Entry DOI: 10.7270/Q2WW7MKC
					More data for this Ligand-Target Pair
Steroid C26-monooxygenase (Mycobacterium tuberculosis)	BDBM50485312 (CHEMBL2048319) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)=CC |r,t:9| Show InChI InChI=1S/C28H46O/c1-6-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(29)14-16-27(21,4)26(23)15-17-28(24,25)5/h6,10,20,22-26,29H,7-9,11-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	450	n/a	n/a	n/a	n/a	n/a
University of California San Francisco Curated by ChEMBL					Assay Description Binding affinity to Mycobacterium tuberculosis CYP125A1 by UV-visible spectrophotometry				Bioorg Med Chem 20: 4064-81 (2012) Article DOI: 10.1016/j.bmc.2012.05.003 BindingDB Entry DOI: 10.7270/Q2WW7MKC
					More data for this Ligand-Target Pair
Steroid C26-monooxygenase (Mycobacterium tuberculosis)	BDBM92505 (4-Cholesten-3-one | Steroid scaffold, 14) Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C |t:15| Show InChI InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a
Manchester Interdisciplinary Biocentre					Assay Description Substrate and ligand binding assay using UV- visible absorbance analysis of CYP142 was done on a Cary UV-50 UV-visible scanning spectrophotometer (Va...				J Biol Chem 285: 38270-82 (2010) Article DOI: 10.1074/jbc.M110.164293 BindingDB Entry DOI: 10.7270/Q2251GR0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Steroid C26-monooxygenase (Mycobacterium tuberculosis)	BDBM29342 (ChemDiv C155-0123, 9) Show SMILES CC1CCC(CC1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1 |(6.19,11.83,;4.86,11.06,;3.53,11.83,;2.19,11.06,;2.19,9.52,;3.53,8.75,;4.86,9.52,;.86,8.75,;-.47,9.52,;.86,7.21,;-.47,6.44,;-1.81,7.21,;-3.14,6.44,;-3.62,4.98,;-5.16,4.98,;-5.63,6.44,;-7.04,7.07,;-7.2,8.6,;-5.96,9.5,;-4.55,8.88,;-4.39,7.35,;-.47,4.9,;.86,4.13,;-1.81,4.13,;-1.81,2.59,;-3.14,1.82,;-3.14,.28,;-1.81,-.49,;-.47,.28,;-.47,1.82,)| Show InChI InChI=1S/C24H28N4O2/c1-16-6-8-17(9-7-16)23(29)28-22(24(30)27-19-10-12-25-13-11-19)14-18-15-26-21-5-3-2-4-20(18)21/h2-5,10-13,15-17,22,26H,6-9,14H2,1H3,(H,28,29)(H,25,27,30)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	1.68E+3	n/a	n/a	n/a	n/a	n/a
University of California San Francisco Curated by ChEMBL					Assay Description Binding affinity to Mycobacterium tuberculosis H37Rv CYP125A1 C429L mutant expressed in Escherichia coli by titration plot analysis				Bioorg Med Chem Lett 21: 332-7 (2011) Article DOI: 10.1016/j.bmcl.2010.11.007 BindingDB Entry DOI: 10.7270/Q2S18597
					More data for this Ligand-Target Pair				3D Structure (crystal)
Steroid C26-monooxygenase (Mycobacterium tuberculosis)	BDBM31772 (1-[2-(2,4-dichlorobenzyl)oxy-2-(2,4-dichlorophenyl...) Show SMILES Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 Show InChI InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	4.60E+3	n/a	n/a	n/a	n/a	n/a
Manchester Interdisciplinary Biocentre					Assay Description Substrate and ligand binding assay using UV- visible absorbance analysis of CYP142 was done on a Cary UV-50 UV-visible scanning spectrophotometer (Va...				J Biol Chem 285: 38270-82 (2010) Article DOI: 10.1074/jbc.M110.164293 BindingDB Entry DOI: 10.7270/Q2251GR0
					More data for this Ligand-Target Pair
Steroid C26-monooxygenase (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	5.30E+3	n/a	n/a	n/a	n/a	n/a
Manchester Interdisciplinary Biocentre					Assay Description Substrate and ligand binding assay using UV- visible absorbance analysis of CYP142 was done on a Cary UV-50 UV-visible scanning spectrophotometer (Va...				J Biol Chem 285: 38270-82 (2010) Article DOI: 10.1074/jbc.M110.164293 BindingDB Entry DOI: 10.7270/Q2251GR0
					More data for this Ligand-Target Pair
Steroid C26-monooxygenase (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	1.17E+4	n/a	n/a	n/a	n/a	n/a
Manchester Interdisciplinary Biocentre					Assay Description Substrate and ligand binding assay using UV- visible absorbance analysis of CYP142 was done on a Cary UV-50 UV-visible scanning spectrophotometer (Va...				J Biol Chem 285: 38270-82 (2010) Article DOI: 10.1074/jbc.M110.164293 BindingDB Entry DOI: 10.7270/Q2251GR0
					More data for this Ligand-Target Pair
Steroid C26-monooxygenase (Mycobacterium tuberculosis)	BDBM8610 (1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...) Show SMILES [H][C@]1(COc2ccc(cc2)N2CCN(CC2)C(C)=O)CO[C@@](Cn2ccnc2)(O1)c1ccc(Cl)cc1Cl |r| 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-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	2.71E+4	n/a	n/a	n/a	n/a	n/a
Manchester Interdisciplinary Biocentre					Assay Description Substrate and ligand binding assay using UV- visible absorbance analysis of CYP142 was done on a Cary UV-50 UV-visible scanning spectrophotometer (Va...				J Biol Chem 285: 38270-82 (2010) Article DOI: 10.1074/jbc.M110.164293 BindingDB Entry DOI: 10.7270/Q2251GR0
					More data for this Ligand-Target Pair
Steroid C26-monooxygenase (Mycobacterium tuberculosis)	BDBM50127138 (2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlor...) Show SMILES CCC(C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@H]3CO[C@@](Cn4cncn4)(O3)c3ccc(Cl)cc3Cl)cc2)c1=O |r| Show InChI InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	3.02E+4	n/a	n/a	n/a	n/a	n/a
Manchester Interdisciplinary Biocentre					Assay Description Substrate and ligand binding assay using UV- visible absorbance analysis of CYP142 was done on a Cary UV-50 UV-visible scanning spectrophotometer (Va...				J Biol Chem 285: 38270-82 (2010) Article DOI: 10.1074/jbc.M110.164293 BindingDB Entry DOI: 10.7270/Q2251GR0
					More data for this Ligand-Target Pair
Steroid C26-monooxygenase (Mycobacterium tuberculosis)	BDBM25817 (2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-...) Show SMILES OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F Show InChI InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	4.31E+4	n/a	n/a	n/a	n/a	n/a
Manchester Interdisciplinary Biocentre					Assay Description Substrate and ligand binding assay using UV- visible absorbance analysis of CYP142 was done on a Cary UV-50 UV-visible scanning spectrophotometer (Va...				J Biol Chem 285: 38270-82 (2010) Article DOI: 10.1074/jbc.M110.164293 BindingDB Entry DOI: 10.7270/Q2251GR0
					More data for this Ligand-Target Pair
Steroid C26-monooxygenase (Mycobacterium tuberculosis)	BDBM24656 (4-PIM | 4-Phenylimidazole | 4-phenyl-1H-imidazole ...) Show SMILES c1nc(c[nH]1)-c1ccccc1 Show InChI InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,(H,10,11)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	2.16E+5	n/a	n/a	n/a	n/a	n/a
Manchester Interdisciplinary Biocentre					Assay Description Substrate and ligand binding assay using UV- visible absorbance analysis of CYP142 was done on a Cary UV-50 UV-visible scanning spectrophotometer (Va...				J Biol Chem 285: 38270-82 (2010) Article DOI: 10.1074/jbc.M110.164293 BindingDB Entry DOI: 10.7270/Q2251GR0
					More data for this Ligand-Target Pair