Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 1056   

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
Lethal factor (Bacillus anthracis)	BDBM8458 (5-[(5-phenylthiophen-2-yl)methylidene]-2-sulfanyli...) Show SMILES O=[#6]1-[#7]-[#6](=S)-[#7]-[#6](=O)\[#6]-1=[#6]/c1ccc(s1)-c1ccccc1 Show InChI InChI=1S/C15H10N2O2S2/c18-13-11(14(19)17-15(20)16-13)8-10-6-7-12(21-10)9-4-2-1-3-5-9/h1-8H,(H2,16,17,18,19,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	7.4	22
Burnham Institute					Assay Description Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...				J Med Chem 49: 27-30 (2006) Article DOI: 10.1021/jm050892j BindingDB Entry DOI: 10.7270/Q2PV6HKJ
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM8456 (5-({5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-...) Show SMILES FC(F)(F)c1ccc(Cl)c(c1)-c1ccc(\[#6]=[#6]-2\[#6](=O)-[#7]-[#6](=S)-[#7]-[#6]-2=O)o1 Show InChI InChI=1S/C16H8ClF3N2O3S/c17-11-3-1-7(16(18,19)20)5-9(11)12-4-2-8(25-12)6-10-13(23)21-15(26)22-14(10)24/h1-6H,(H2,21,22,23,24,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	7.4	22
Burnham Institute					Assay Description Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...				J Med Chem 49: 27-30 (2006) Article DOI: 10.1021/jm050892j BindingDB Entry DOI: 10.7270/Q2PV6HKJ
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM8457 (5-{[5-(3,4-dichlorophenyl)furan-2-yl]methylidene}-...) Show SMILES Clc1ccc(cc1Cl)-c1ccc(\[#6]=[#6]-2\[#6](=O)-[#7]-[#6](=S)-[#7]-[#6]-2=O)o1 Show InChI InChI=1S/C15H8Cl2N2O3S/c16-10-3-1-7(5-11(10)17)12-4-2-8(22-12)6-9-13(20)18-15(23)19-14(9)21/h1-6H,(H2,18,19,20,21,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.10E+3	n/a	n/a	n/a	n/a	7.4	22
Burnham Institute					Assay Description Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...				J Med Chem 49: 27-30 (2006) Article DOI: 10.1021/jm050892j BindingDB Entry DOI: 10.7270/Q2PV6HKJ
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM8459 (2-[(5Z)-4-oxo-2-sulfanylidene-5-{[5-(thiophen-2-yl...) Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(s2)-c2cccs2)C1=O Show InChI InChI=1S/C14H9NO3S4/c16-12(17)7-15-13(18)11(22-14(15)19)6-8-3-4-10(21-8)9-2-1-5-20-9/h1-6H,7H2,(H,16,17)/b11-6-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.30E+3	n/a	n/a	n/a	n/a	7.4	22
Burnham Institute					Assay Description Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...				J Med Chem 49: 27-30 (2006) Article DOI: 10.1021/jm050892j BindingDB Entry DOI: 10.7270/Q2PV6HKJ
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM8464 (5-{[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyli...) Show SMILES [#6]-[#8]-c1ccc(cc1Cl)-c1ccc(\[#6]=[#6]-2\[#6](=O)-[#7]-[#6](=S)-[#7]-[#6]-2=O)o1 Show InChI InChI=1S/C16H11ClN2O4S/c1-22-13-4-2-8(6-11(13)17)12-5-3-9(23-12)7-10-14(20)18-16(24)19-15(10)21/h2-7H,1H3,(H2,18,19,20,21,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	7.4	22
Burnham Institute					Assay Description Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...				J Med Chem 49: 27-30 (2006) Article DOI: 10.1021/jm050892j BindingDB Entry DOI: 10.7270/Q2PV6HKJ
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM8460 (5-{[5-(4-chlorophenyl)furan-2-yl]methylidene}-2-su...) Show SMILES Clc1ccc(cc1)-c1ccc(\[#6]=[#6]-2\[#6](=O)-[#7]-[#6](=S)-[#7]-[#6]-2=O)o1 Show InChI InChI=1S/C15H9ClN2O3S/c16-9-3-1-8(2-4-9)12-6-5-10(21-12)7-11-13(19)17-15(22)18-14(11)20/h1-7H,(H2,17,18,19,20,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.40E+3	n/a	n/a	n/a	n/a	7.4	22
Burnham Institute					Assay Description Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...				J Med Chem 49: 27-30 (2006) Article DOI: 10.1021/jm050892j BindingDB Entry DOI: 10.7270/Q2PV6HKJ
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM8451 (2-[(5Z)-5-{[5-(4-bromophenyl)-1,3-thiazol-2-yl]met...) Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ncc(s2)-c2ccc(Br)cc2)C1=O Show InChI InChI=1S/C15H9BrN2O3S3/c16-9-3-1-8(2-4-9)11-6-17-12(23-11)5-10-14(21)18(7-13(19)20)15(22)24-10/h1-6H,7H2,(H,19,20)/b10-5-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.40E+3	n/a	n/a	n/a	n/a	7.4	22
Burnham Institute					Assay Description Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...				J Med Chem 49: 27-30 (2006) Article DOI: 10.1021/jm050892j BindingDB Entry DOI: 10.7270/Q2PV6HKJ
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM8450 (2-[(5Z)-5-{[5-(3,4-dimethoxyphenyl)-1,3-thiazol-2-...) Show SMILES COc1ccc(cc1OC)-c1cnc(\C=C2/SC(=S)N(CC(O)=O)C2=O)s1 Show InChI InChI=1S/C17H14N2O5S3/c1-23-10-4-3-9(5-11(10)24-2)13-7-18-14(26-13)6-12-16(22)19(8-15(20)21)17(25)27-12/h3-7H,8H2,1-2H3,(H,20,21)/b12-6-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	7.4	22
Burnham Institute					Assay Description Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...				J Med Chem 49: 27-30 (2006) Article DOI: 10.1021/jm050892j BindingDB Entry DOI: 10.7270/Q2PV6HKJ
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM8463 (2-[(5Z)-5-{[5-(3,4-dichlorophenyl)furan-2-yl]methy...) Show SMILES OC(=O)CN1C(=O)S\C(=C/c2ccc(o2)-c2ccc(Cl)c(Cl)c2)C1=O Show InChI InChI=1S/C16H9Cl2NO5S/c17-10-3-1-8(5-11(10)18)12-4-2-9(24-12)6-13-15(22)19(7-14(20)21)16(23)25-13/h1-6H,7H2,(H,20,21)/b13-6-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5.60E+3	n/a	n/a	n/a	n/a	7.4	22
Burnham Institute					Assay Description Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...				J Med Chem 49: 27-30 (2006) Article DOI: 10.1021/jm050892j BindingDB Entry DOI: 10.7270/Q2PV6HKJ
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM8452 (2-[(5Z)-5-({5-[2-chloro-5-(trifluoromethyl)phenyl]...) Show SMILES OC(=O)CN1C(=O)S\C(=C/c2ccc(o2)-c2cc(ccc2Cl)C(F)(F)F)C1=O Show InChI InChI=1S/C17H9ClF3NO5S/c18-11-3-1-8(17(19,20)21)5-10(11)12-4-2-9(27-12)6-13-15(25)22(7-14(23)24)16(26)28-13/h1-6H,7H2,(H,23,24)/b13-6-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5.90E+3	n/a	n/a	n/a	n/a	7.4	22
Burnham Institute					Assay Description Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...				J Med Chem 49: 27-30 (2006) Article DOI: 10.1021/jm050892j BindingDB Entry DOI: 10.7270/Q2PV6HKJ
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM8449 (2-[(5Z)-5-{[5-(4-chlorophenyl)-1,3-thiazol-2-yl]me...) Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ncc(s2)-c2ccc(Cl)cc2)C1=O Show InChI InChI=1S/C15H9ClN2O3S3/c16-9-3-1-8(2-4-9)11-6-17-12(23-11)5-10-14(21)18(7-13(19)20)15(22)24-10/h1-6H,7H2,(H,19,20)/b10-5-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	7.4	22
Burnham Institute					Assay Description Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...				J Med Chem 49: 27-30 (2006) Article DOI: 10.1021/jm050892j BindingDB Entry DOI: 10.7270/Q2PV6HKJ
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM8461 (2-[(5Z)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-...) Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(o2)-c2ccccc2)C1=O Show InChI InChI=1S/C16H11NO4S2/c18-14(19)9-17-15(20)13(23-16(17)22)8-11-6-7-12(21-11)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)/b13-8-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.66E+4	n/a	n/a	n/a	n/a	7.4	22
Burnham Institute					Assay Description Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...				J Med Chem 49: 27-30 (2006) Article DOI: 10.1021/jm050892j BindingDB Entry DOI: 10.7270/Q2PV6HKJ
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM8462 (2-[(5Z)-5-{[5-(4-fluorophenyl)-1,3-thiazol-2-yl]me...) Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ncc(s2)-c2ccc(F)cc2)C1=O Show InChI InChI=1S/C15H9FN2O3S3/c16-9-3-1-8(2-4-9)11-6-17-12(23-11)5-10-14(21)18(7-13(19)20)15(22)24-10/h1-6H,7H2,(H,19,20)/b10-5-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.24E+4	n/a	n/a	n/a	n/a	7.4	22
Burnham Institute					Assay Description Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...				J Med Chem 49: 27-30 (2006) Article DOI: 10.1021/jm050892j BindingDB Entry DOI: 10.7270/Q2PV6HKJ
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM8454 ((5E)-5-({5-[2-chloro-5-(trifluoromethyl)phenyl]fur...) Show SMILES CN1C(=N)NC(=O)\C1=C/c1ccc(o1)-c1cc(ccc1Cl)C(F)(F)F Show InChI InChI=1S/C16H11ClF3N3O2/c1-23-12(14(24)22-15(23)21)7-9-3-5-13(25-9)10-6-8(16(18,19)20)2-4-11(10)17/h2-7H,1H3,(H2,21,22,24)/b12-7+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.00E+5	n/a	n/a	n/a	n/a	7.4	22
Burnham Institute					Assay Description Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...				J Med Chem 49: 27-30 (2006) Article DOI: 10.1021/jm050892j BindingDB Entry DOI: 10.7270/Q2PV6HKJ
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM8455 (Creatinine acetic acid analogue 20 | [(5E)-5-{[5-(...) Show SMILES CN1C(NC(O)=O)=NC(=O)C1=Cc1ccc(o1)-c1ccc(Cl)cc1 |w:11.12,c:6| Show InChI InChI=1S/C16H12ClN3O4/c1-20-12(14(21)18-15(20)19-16(22)23)8-11-6-7-13(24-11)9-2-4-10(17)5-3-9/h2-8H,1H3,(H,22,23)(H,18,19,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	7.4	22
Burnham Institute					Assay Description Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...				J Med Chem 49: 27-30 (2006) Article DOI: 10.1021/jm050892j BindingDB Entry DOI: 10.7270/Q2PV6HKJ
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM8453 ((5E)-5-{[5-(4-chlorophenyl)furan-2-yl]methylidene}...) Show SMILES CN1C(=N)NC(=O)\C1=C/c1ccc(o1)-c1ccc(Cl)cc1 Show InChI InChI=1S/C15H12ClN3O2/c1-19-12(14(20)18-15(19)17)8-11-6-7-13(21-11)9-2-4-10(16)5-3-9/h2-8H,1H3,(H2,17,18,20)/b12-8+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.00E+5	n/a	n/a	n/a	n/a	7.4	22
Burnham Institute					Assay Description Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...				J Med Chem 49: 27-30 (2006) Article DOI: 10.1021/jm050892j BindingDB Entry DOI: 10.7270/Q2PV6HKJ
					More data for this Ligand-Target Pair