Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for entry = 3210   

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
Sterol 14-alpha demethylase (Trypanosoma cruzi)	BDBM25810 (2-phenyl-N-(pyridin-4-yl)butanamide | 2-phenyl-N-p...) Show SMILES CCC(C(=O)Nc1ccncc1)c1ccccc1 Show InChI InChI=1S/C15H16N2O/c1-2-14(12-6-4-3-5-7-12)15(18)17-13-8-10-16-11-9-13/h3-11,14H,2H2,1H3,(H,16,17,18)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	440	n/a	n/a	n/a	7.4	24
Vanderbilt University					Assay Description As a cysteine-coordinated hemoprotein, sterol 14-alpha-demethylase responds spectrally to any perturbations in the area surrounding the heme iron. Th...				J Med Chem 52: 2846-53 (2009) Article DOI: 10.1021/jm801643b BindingDB Entry DOI: 10.7270/Q2MP51MG
					More data for this Ligand-Target Pair
Sterol 14-alpha demethylase (Trypanosoma cruzi)	BDBM29341 (ChemDiv 5556-0480, 7) Show SMILES O=C(Nc1ccncc1)C1c2ccccc2Oc2ccccc12 Show InChI InChI=1S/C19H14N2O2/c22-19(21-13-9-11-20-12-10-13)18-14-5-1-3-7-16(14)23-17-8-4-2-6-15(17)18/h1-12,18H,(H,20,21,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	750	n/a	n/a	n/a	7.4	24
Vanderbilt University					Assay Description As a cysteine-coordinated hemoprotein, sterol 14-alpha-demethylase responds spectrally to any perturbations in the area surrounding the heme iron. Th...				J Med Chem 52: 2846-53 (2009) Article DOI: 10.1021/jm801643b BindingDB Entry DOI: 10.7270/Q2MP51MG
					More data for this Ligand-Target Pair
Sterol 14-alpha demethylase (Trypanosoma cruzi)	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	Article PubMed	n/a	n/a	n/a	240	n/a	n/a	n/a	7.4	24
Vanderbilt University					Assay Description As a cysteine-coordinated hemoprotein, sterol 14-alpha-demethylase responds spectrally to any perturbations in the area surrounding the heme iron. Th...				J Med Chem 52: 2846-53 (2009) Article DOI: 10.1021/jm801643b BindingDB Entry DOI: 10.7270/Q2MP51MG
					More data for this Ligand-Target Pair
Sterol 14-alpha demethylase (Trypanosoma cruzi)	BDBM22962 (2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)Nc3cccnc3)c2c1 Show InChI InChI=1S/C24H20ClN3O3/c1-15-20(13-23(29)27-18-4-3-11-26-14-18)21-12-19(31-2)9-10-22(21)28(15)24(30)16-5-7-17(25)8-6-16/h3-12,14H,13H2,1-2H3,(H,27,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	290	n/a	n/a	n/a	7.4	24
Vanderbilt University					Assay Description As a cysteine-coordinated hemoprotein, sterol 14-alpha-demethylase responds spectrally to any perturbations in the area surrounding the heme iron. Th...				J Med Chem 52: 2846-53 (2009) Article DOI: 10.1021/jm801643b BindingDB Entry DOI: 10.7270/Q2MP51MG
					More data for this Ligand-Target Pair
Sterol 14-alpha demethylase (Trypanosoma cruzi)	BDBM29343 (Indomethacin-amide derivative, 13) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)Nc3cccnc3C)c2c1 Show InChI InChI=1S/C25H22ClN3O3/c1-15-22(5-4-12-27-15)28-24(30)14-20-16(2)29(23-11-10-19(32-3)13-21(20)23)25(31)17-6-8-18(26)9-7-17/h4-13H,14H2,1-3H3,(H,28,30)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	7.60E+3	n/a	n/a	n/a	7.4	24
Vanderbilt University					Assay Description As a cysteine-coordinated hemoprotein, sterol 14-alpha-demethylase responds spectrally to any perturbations in the area surrounding the heme iron. Th...				J Med Chem 52: 2846-53 (2009) Article DOI: 10.1021/jm801643b BindingDB Entry DOI: 10.7270/Q2MP51MG
					More data for this Ligand-Target Pair
Sterol 14-alpha demethylase (Trypanosoma cruzi)	BDBM29344 (Indomethacin-amide derivative, 14) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCc3ccncc3)c2c1 Show InChI InChI=1S/C25H22ClN3O3/c1-16-21(14-24(30)28-15-17-9-11-27-12-10-17)22-13-20(32-2)7-8-23(22)29(16)25(31)18-3-5-19(26)6-4-18/h3-13H,14-15H2,1-2H3,(H,28,30)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	540	n/a	n/a	n/a	7.4	24
Vanderbilt University					Assay Description As a cysteine-coordinated hemoprotein, sterol 14-alpha-demethylase responds spectrally to any perturbations in the area surrounding the heme iron. Th...				J Med Chem 52: 2846-53 (2009) Article DOI: 10.1021/jm801643b BindingDB Entry DOI: 10.7270/Q2MP51MG
					More data for this Ligand-Target Pair
Sterol 14-alpha demethylase (Trypanosoma cruzi)	BDBM29351 (Indomethacin-amide derivative, 22) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCC(C)c3ccccc3)c2c1 Show InChI InChI=1S/C28H27ClN2O3/c1-18(20-7-5-4-6-8-20)17-30-27(32)16-24-19(2)31(26-14-13-23(34-3)15-25(24)26)28(33)21-9-11-22(29)12-10-21/h4-15,18H,16-17H2,1-3H3,(H,30,32)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	150	n/a	n/a	n/a	7.4	24
Vanderbilt University					Assay Description As a cysteine-coordinated hemoprotein, sterol 14-alpha-demethylase responds spectrally to any perturbations in the area surrounding the heme iron. Th...				J Med Chem 52: 2846-53 (2009) Article DOI: 10.1021/jm801643b BindingDB Entry DOI: 10.7270/Q2MP51MG
					More data for this Ligand-Target Pair
Sterol 14-alpha demethylase (Trypanosoma cruzi)	BDBM29346 (Indomethacin-amide derivative, 16) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)Nc3ccccn3)c2c1 Show InChI InChI=1S/C24H20ClN3O3/c1-15-19(14-23(29)27-22-5-3-4-12-26-22)20-13-18(31-2)10-11-21(20)28(15)24(30)16-6-8-17(25)9-7-16/h3-13H,14H2,1-2H3,(H,26,27,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	3.30E+3	n/a	n/a	n/a	7.4	24
Vanderbilt University					Assay Description As a cysteine-coordinated hemoprotein, sterol 14-alpha-demethylase responds spectrally to any perturbations in the area surrounding the heme iron. Th...				J Med Chem 52: 2846-53 (2009) Article DOI: 10.1021/jm801643b BindingDB Entry DOI: 10.7270/Q2MP51MG
					More data for this Ligand-Target Pair
Sterol 14-alpha demethylase (Trypanosoma cruzi)	BDBM29347 (Indomethacin-amide derivative, 19) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCc3ccc(nc3)C(F)(F)F)c2c1 Show InChI InChI=1S/C26H21ClF3N3O3/c1-15-20(12-24(34)32-14-16-3-10-23(31-13-16)26(28,29)30)21-11-19(36-2)8-9-22(21)33(15)25(35)17-4-6-18(27)7-5-17/h3-11,13H,12,14H2,1-2H3,(H,32,34)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	560	n/a	n/a	n/a	7.4	24
Vanderbilt University					Assay Description As a cysteine-coordinated hemoprotein, sterol 14-alpha-demethylase responds spectrally to any perturbations in the area surrounding the heme iron. Th...				J Med Chem 52: 2846-53 (2009) Article DOI: 10.1021/jm801643b BindingDB Entry DOI: 10.7270/Q2MP51MG
					More data for this Ligand-Target Pair
Sterol 14-alpha demethylase (Trypanosoma cruzi)	BDBM29348 (Indomethacin-amide derivative, 18) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCc3ccc(Cl)nc3)c2c1 Show InChI InChI=1S/C25H21Cl2N3O3/c1-15-20(12-24(31)29-14-16-3-10-23(27)28-13-16)21-11-19(33-2)8-9-22(21)30(15)25(32)17-4-6-18(26)7-5-17/h3-11,13H,12,14H2,1-2H3,(H,29,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	260	n/a	n/a	n/a	7.4	24
Vanderbilt University					Assay Description As a cysteine-coordinated hemoprotein, sterol 14-alpha-demethylase responds spectrally to any perturbations in the area surrounding the heme iron. Th...				J Med Chem 52: 2846-53 (2009) Article DOI: 10.1021/jm801643b BindingDB Entry DOI: 10.7270/Q2MP51MG
					More data for this Ligand-Target Pair
Sterol 14-alpha demethylase (Trypanosoma cruzi)	BDBM29349 (Indomethacin-amide derivative, 20) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCc3cccnc3)c2c1 Show InChI InChI=1S/C26H24ClN3O3/c1-17-22(15-25(31)29-13-11-18-4-3-12-28-16-18)23-14-21(33-2)9-10-24(23)30(17)26(32)19-5-7-20(27)8-6-19/h3-10,12,14,16H,11,13,15H2,1-2H3,(H,29,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	2.31E+3	n/a	n/a	n/a	7.4	24
Vanderbilt University					Assay Description As a cysteine-coordinated hemoprotein, sterol 14-alpha-demethylase responds spectrally to any perturbations in the area surrounding the heme iron. Th...				J Med Chem 52: 2846-53 (2009) Article DOI: 10.1021/jm801643b BindingDB Entry DOI: 10.7270/Q2MP51MG
					More data for this Ligand-Target Pair
Sterol 14-alpha demethylase (Trypanosoma cruzi)	BDBM29350 (Indomethacin-amide derivative, 21) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCc3cccc(Cl)c3)c2c1 Show InChI InChI=1S/C27H24Cl2N2O3/c1-17-23(16-26(32)30-13-12-18-4-3-5-21(29)14-18)24-15-22(34-2)10-11-25(24)31(17)27(33)19-6-8-20(28)9-7-19/h3-11,14-15H,12-13,16H2,1-2H3,(H,30,32)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	360	n/a	n/a	n/a	7.4	24
Vanderbilt University					Assay Description As a cysteine-coordinated hemoprotein, sterol 14-alpha-demethylase responds spectrally to any perturbations in the area surrounding the heme iron. Th...				J Med Chem 52: 2846-53 (2009) Article DOI: 10.1021/jm801643b BindingDB Entry DOI: 10.7270/Q2MP51MG
					More data for this Ligand-Target Pair
Sterol 14-alpha demethylase (Trypanosoma cruzi)	BDBM29345 (Indomethacin-amide derivative, 15) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NC(C)c3ccncc3)c2c1 Show InChI InChI=1S/C26H24ClN3O3/c1-16(18-10-12-28-13-11-18)29-25(31)15-22-17(2)30(24-9-8-21(33-3)14-23(22)24)26(32)19-4-6-20(27)7-5-19/h4-14,16H,15H2,1-3H3,(H,29,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	370	n/a	n/a	n/a	7.4	24
Vanderbilt University					Assay Description As a cysteine-coordinated hemoprotein, sterol 14-alpha-demethylase responds spectrally to any perturbations in the area surrounding the heme iron. Th...				J Med Chem 52: 2846-53 (2009) Article DOI: 10.1021/jm801643b BindingDB Entry DOI: 10.7270/Q2MP51MG
					More data for this Ligand-Target Pair