Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for entry = 2885   

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
Lanosterol 14-alpha demethylase (Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)	BDBM25806 ((13R,14R,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^...) Show SMILES C[C@]12CCC3C(CCc4cc(O)ccc34)C1C[C@@H](O)[C@@H]2O |r| Show InChI InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13?,14?,15?,16-,17+,18+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	1.00E+5	n/a	n/a	n/a	7.5	37
University of California at San Francisco					Assay Description The assay was developed based on the optical spectral property of P450 enzyme to elicit both type I and type II spectral changes (350 nm through 450 ...				Antimicrob Agents Chemother 51: 3915-23 (2007) Article DOI: 10.1128/AAC.00311-07 BindingDB Entry DOI: 10.7270/Q20V8B3R
					More data for this Ligand-Target Pair				3D Structure (crystal)
Lanosterol 14-alpha demethylase [F78L] (Mycobacterium tuberculosis)	BDBM25816 (2-(2,1,3-benzothiadiazole-4-sulfonamido)-2-phenyl-...) Show SMILES O=C(Nc1ccncc1)C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1 Show InChI InChI=1S/C19H15N5O3S2/c25-19(21-14-9-11-20-12-10-14)17(13-5-2-1-3-6-13)24-29(26,27)16-8-4-7-15-18(16)23-28-22-15/h1-12,17,24H,(H,20,21,25)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	2.32E+4	n/a	n/a	n/a	7.5	37
University of California at San Francisco					Assay Description The assay was developed based on the optical spectral property of P450 enzyme to elicit both type I and type II spectral changes (350 nm through 450 ...				Antimicrob Agents Chemother 51: 3915-23 (2007) Article DOI: 10.1128/AAC.00311-07 BindingDB Entry DOI: 10.7270/Q20V8B3R
					More data for this Ligand-Target Pair				3D Structure (crystal)
Lanosterol 14-alpha demethylase (Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)	BDBM25807 (4,4 -Dihydroxybenzophenone | 4-[(4-hydroxyphenyl)c...) Show SMILES Oc1ccc(cc1)C(=O)c1ccc(O)cc1 Show InChI InChI=1S/C13H10O3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,14-15H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	n/a	2.80E+4	n/a	n/a	n/a	7.5	37
University of California at San Francisco					Assay Description The assay was developed based on the optical spectral property of P450 enzyme to elicit both type I and type II spectral changes (350 nm through 450 ...				Antimicrob Agents Chemother 51: 3915-23 (2007) Article DOI: 10.1128/AAC.00311-07 BindingDB Entry DOI: 10.7270/Q20V8B3R
					More data for this Ligand-Target Pair				3D Structure (crystal)
Lanosterol 14-alpha demethylase (Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)	BDBM25808 (2,7-Dihydroxy-9-fluorenone | 2,7-dihydroxy-9H-fluo...) Show SMILES Oc1ccc2-c3ccc(O)cc3C(=O)c2c1 Show InChI InChI=1S/C13H8O3/c14-7-1-3-9-10-4-2-8(15)6-12(10)13(16)11(9)5-7/h1-6,14-15H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	n/a	3.75E+4	n/a	n/a	n/a	7.5	37
University of California at San Francisco					Assay Description The assay was developed based on the optical spectral property of P450 enzyme to elicit both type I and type II spectral changes (350 nm through 450 ...				Antimicrob Agents Chemother 51: 3915-23 (2007) Article DOI: 10.1128/AAC.00311-07 BindingDB Entry DOI: 10.7270/Q20V8B3R
					More data for this Ligand-Target Pair
Lanosterol 14-alpha demethylase (Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)	BDBM25809 (3-hydroxyestra-1(10),2,4-triene-11,17-dione | 5-hy...) Show SMILES CC12CC(=O)C3C(CCc4cc(O)ccc34)C1CCC2=O Show InChI InChI=1S/C18H20O3/c1-18-9-15(20)17-12-5-3-11(19)8-10(12)2-4-13(17)14(18)6-7-16(18)21/h3,5,8,13-14,17,19H,2,4,6-7,9H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	3.75E+4	n/a	n/a	n/a	7.5	37
University of California at San Francisco					Assay Description The assay was developed based on the optical spectral property of P450 enzyme to elicit both type I and type II spectral changes (350 nm through 450 ...				Antimicrob Agents Chemother 51: 3915-23 (2007) Article DOI: 10.1128/AAC.00311-07 BindingDB Entry DOI: 10.7270/Q20V8B3R
					More data for this Ligand-Target Pair
Lanosterol 14-alpha demethylase (Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)	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 DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	5.00E+3	n/a	n/a	n/a	7.5	37
University of California at San Francisco					Assay Description The assay was developed based on the optical spectral property of P450 enzyme to elicit both type I and type II spectral changes (350 nm through 450 ...				Antimicrob Agents Chemother 51: 3915-23 (2007) Article DOI: 10.1128/AAC.00311-07 BindingDB Entry DOI: 10.7270/Q20V8B3R
					More data for this Ligand-Target Pair				3D Structure (crystal)
Lanosterol 14-alpha demethylase (Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)	BDBM25811 (4-phenyl-N-(pyridin-4-yl)oxane-4-carboxamide | 4-p...) Show SMILES O=C(Nc1ccncc1)C1(CCOCC1)c1ccccc1 Show InChI InChI=1S/C17H18N2O2/c20-16(19-15-6-10-18-11-7-15)17(8-12-21-13-9-17)14-4-2-1-3-5-14/h1-7,10-11H,8-9,12-13H2,(H,18,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	7.50E+3	n/a	n/a	n/a	7.5	37
University of California at San Francisco					Assay Description The assay was developed based on the optical spectral property of P450 enzyme to elicit both type I and type II spectral changes (350 nm through 450 ...				Antimicrob Agents Chemother 51: 3915-23 (2007) Article DOI: 10.1128/AAC.00311-07 BindingDB Entry DOI: 10.7270/Q20V8B3R
					More data for this Ligand-Target Pair
Lanosterol 14-alpha demethylase (Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)	BDBM25812 (Compound 0466-0151 | N-(4-aminophenyl)-4-chloroben...) Show SMILES Nc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 Show InChI InChI=1S/C12H11ClN2O2S/c13-9-1-7-12(8-2-9)18(16,17)15-11-5-3-10(14)4-6-11/h1-8,15H,14H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	7.50E+3	n/a	n/a	n/a	7.5	37
University of California at San Francisco					Assay Description The assay was developed based on the optical spectral property of P450 enzyme to elicit both type I and type II spectral changes (350 nm through 450 ...				Antimicrob Agents Chemother 51: 3915-23 (2007) Article DOI: 10.1128/AAC.00311-07 BindingDB Entry DOI: 10.7270/Q20V8B3R
					More data for this Ligand-Target Pair
Lanosterol 14-alpha demethylase (Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)	BDBM25813 (1-(10,10a-dihydro-4aH-phenothiazin-10-yl)-2-aminoe...) Show SMILES NCC(=O)N1C2C=CC=CC2Sc2ccccc12 |c:6,8| Show InChI InChI=1S/C14H14N2OS/c15-9-14(17)16-10-5-1-3-7-12(10)18-13-8-4-2-6-11(13)16/h1-8,10,12H,9,15H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	7.50E+3	n/a	n/a	n/a	7.5	37
University of California at San Francisco					Assay Description The assay was developed based on the optical spectral property of P450 enzyme to elicit both type I and type II spectral changes (350 nm through 450 ...				Antimicrob Agents Chemother 51: 3915-23 (2007) Article DOI: 10.1128/AAC.00311-07 BindingDB Entry DOI: 10.7270/Q20V8B3R
					More data for this Ligand-Target Pair
Lanosterol 14-alpha demethylase (Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)	BDBM25814 (3-(furan-2-yl)-3-(2-methoxyphenyl)propan-1-amine |...) Show SMILES COc1ccccc1C(CCN)c1ccco1 Show InChI InChI=1S/C14H17NO2/c1-16-13-6-3-2-5-11(13)12(8-9-15)14-7-4-10-17-14/h2-7,10,12H,8-9,15H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	7.50E+3	n/a	n/a	n/a	7.5	37
University of California at San Francisco					Assay Description The assay was developed based on the optical spectral property of P450 enzyme to elicit both type I and type II spectral changes (350 nm through 450 ...				Antimicrob Agents Chemother 51: 3915-23 (2007) Article DOI: 10.1128/AAC.00311-07 BindingDB Entry DOI: 10.7270/Q20V8B3R
					More data for this Ligand-Target Pair
Lanosterol 14-alpha demethylase (Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)	BDBM25815 (2-[2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]e...) Show SMILES CCC1(C)CC(CCN)(CCO1)c1ccc(OC)cc1 Show InChI InChI=1S/C17H27NO2/c1-4-16(2)13-17(9-11-18,10-12-20-16)14-5-7-15(19-3)8-6-14/h5-8H,4,9-13,18H2,1-3H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	7.50E+3	n/a	n/a	n/a	7.5	37
University of California at San Francisco					Assay Description The assay was developed based on the optical spectral property of P450 enzyme to elicit both type I and type II spectral changes (350 nm through 450 ...				Antimicrob Agents Chemother 51: 3915-23 (2007) Article DOI: 10.1128/AAC.00311-07 BindingDB Entry DOI: 10.7270/Q20V8B3R
					More data for this Ligand-Target Pair
Lanosterol 14-alpha demethylase (Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)	BDBM25816 (2-(2,1,3-benzothiadiazole-4-sulfonamido)-2-phenyl-...) Show SMILES O=C(Nc1ccncc1)C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1 Show InChI InChI=1S/C19H15N5O3S2/c25-19(21-14-9-11-20-12-10-14)17(13-5-2-1-3-6-13)24-29(26,27)16-8-4-7-15-18(16)23-28-22-15/h1-12,17,24H,(H,20,21,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	5.00E+3	n/a	n/a	n/a	7.5	37
University of California at San Francisco					Assay Description The assay was developed based on the optical spectral property of P450 enzyme to elicit both type I and type II spectral changes (350 nm through 450 ...				Antimicrob Agents Chemother 51: 3915-23 (2007) Article DOI: 10.1128/AAC.00311-07 BindingDB Entry DOI: 10.7270/Q20V8B3R
					More data for this Ligand-Target Pair				3D Structure (crystal)
Lanosterol 14-alpha demethylase (Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)	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 DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	3.00E+4	n/a	n/a	n/a	7.5	37
University of California at San Francisco					Assay Description The assay was developed based on the optical spectral property of P450 enzyme to elicit both type I and type II spectral changes (350 nm through 450 ...				Antimicrob Agents Chemother 51: 3915-23 (2007) Article DOI: 10.1128/AAC.00311-07 BindingDB Entry DOI: 10.7270/Q20V8B3R
					More data for this Ligand-Target Pair				3D Structure (crystal)
Lanosterol 14-alpha demethylase [F78L] (Mycobacterium tuberculosis)	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 UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	1.95E+4	n/a	n/a	n/a	7.5	37
University of California at San Francisco					Assay Description The assay was developed based on the optical spectral property of P450 enzyme to elicit both type I and type II spectral changes (350 nm through 450 ...				Antimicrob Agents Chemother 51: 3915-23 (2007) Article DOI: 10.1128/AAC.00311-07 BindingDB Entry DOI: 10.7270/Q20V8B3R
					More data for this Ligand-Target Pair				3D Structure (crystal)
Lanosterol 14-alpha demethylase (Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)	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 DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB Article PubMed	n/a	n/a	n/a	1.30E+6	n/a	n/a	n/a	7.5	37
University of California at San Francisco					Assay Description The assay was developed based on the optical spectral property of P450 enzyme to elicit both type I and type II spectral changes (350 nm through 450 ...				Antimicrob Agents Chemother 51: 3915-23 (2007) Article DOI: 10.1128/AAC.00311-07 BindingDB Entry DOI: 10.7270/Q20V8B3R
					More data for this Ligand-Target Pair				3D Structure (docked)