Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50016995   

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
Integrase (Human immunodeficiency virus 1)	BDBM23402 (5-(1,1-dioxo-1,2-thiazinan-2-yl)-N-[(4-fluoropheny...) Show SMILES Oc1c(nc(N2CCCCS2(=O)=O)c2cccnc12)C(=O)NCc1ccc(F)cc1 Show InChI InChI=1S/C20H19FN4O4S/c21-14-7-5-13(6-8-14)12-23-20(27)17-18(26)16-15(4-3-9-22-16)19(24-17)25-10-1-2-11-30(25,28)29/h3-9,26H,1-2,10-12H2,(H,23,27)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Università di Messina Curated by ChEMBL					Assay Description In vitro concentration required to inhibit the overall HIV-1 integrase strand transfer				J Med Chem 48: 7084-8 (2005) Article DOI: 10.1021/jm050549e BindingDB Entry DOI: 10.7270/Q27W6BR1
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50176113 ((Z)-4-[1-(4-Fluoro-benzyl)-1H-indol-3-yl]-2-hydrox...) Show SMILES OC(=O)C(=O)CC(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12 Show InChI InChI=1S/C19H14FNO4/c20-13-7-5-12(6-8-13)10-21-11-15(14-3-1-2-4-16(14)21)17(22)9-18(23)19(24)25/h1-8,11H,9-10H2,(H,24,25)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Università di Messina Curated by ChEMBL					Assay Description In vitro concentration required to inhibit the overall HIV-1 integrase strand transfer				J Med Chem 48: 7084-8 (2005) Article DOI: 10.1021/jm050549e BindingDB Entry DOI: 10.7270/Q27W6BR1
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50176117 ((Z)-4-(1-Benzyl-5-chloro-1H-indol-3-yl)-2-hydroxy-...) Show SMILES OC(=O)C(=O)CC(=O)c1cn(Cc2ccccc2)c2ccc(Cl)cc12 Show InChI InChI=1S/C19H14ClNO4/c20-13-6-7-16-14(8-13)15(17(22)9-18(23)19(24)25)11-21(16)10-12-4-2-1-3-5-12/h1-8,11H,9-10H2,(H,24,25)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Università di Messina Curated by ChEMBL					Assay Description In vitro concentration required to inhibit the overall HIV-1 integrase strand transfer				J Med Chem 48: 7084-8 (2005) Article DOI: 10.1021/jm050549e BindingDB Entry DOI: 10.7270/Q27W6BR1
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50176115 ((Z)-4-(1-Benzyl-5-methoxy-1H-indol-3-yl)-2-hydroxy...) Show SMILES COc1ccc2n(Cc3ccccc3)cc(C(=O)CC(=O)C(O)=O)c2c1 Show InChI InChI=1S/C20H17NO5/c1-26-14-7-8-17-15(9-14)16(18(22)10-19(23)20(24)25)12-21(17)11-13-5-3-2-4-6-13/h2-9,12H,10-11H2,1H3,(H,24,25)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Università di Messina Curated by ChEMBL					Assay Description In vitro concentration required to inhibit the overall HIV-1 integrase strand transfer				J Med Chem 48: 7084-8 (2005) Article DOI: 10.1021/jm050549e BindingDB Entry DOI: 10.7270/Q27W6BR1
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50176116 ((Z)-4-[1-(4-Fluoro-benzyl)-5-methoxy-1H-indol-3-yl...) Show SMILES COc1ccc2n(Cc3ccc(F)cc3)cc(C(=O)CC(=O)C(O)=O)c2c1 Show InChI InChI=1S/C20H16FNO5/c1-27-14-6-7-17-15(8-14)16(18(23)9-19(24)20(25)26)11-22(17)10-12-2-4-13(21)5-3-12/h2-8,11H,9-10H2,1H3,(H,25,26)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Università di Messina Curated by ChEMBL					Assay Description In vitro concentration required to inhibit the overall HIV-1 integrase strand transfer				J Med Chem 48: 7084-8 (2005) Article DOI: 10.1021/jm050549e BindingDB Entry DOI: 10.7270/Q27W6BR1
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50154408 ((Z)-4-(1-Benzyl-1H-indol-3-yl)-2-hydroxy-4-oxo-but...) Show SMILES OC(=O)C(=O)CC(=O)c1cn(Cc2ccccc2)c2ccccc12 Show InChI InChI=1S/C19H15NO4/c21-17(10-18(22)19(23)24)15-12-20(11-13-6-2-1-3-7-13)16-9-5-4-8-14(15)16/h1-9,12H,10-11H2,(H,23,24)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Università di Messina Curated by ChEMBL					Assay Description In vitro concentration required to inhibit the overall HIV-1 integrase strand transfer				J Med Chem 48: 7084-8 (2005) Article DOI: 10.1021/jm050549e BindingDB Entry DOI: 10.7270/Q27W6BR1
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50176114 ((Z)-4-(1-Benzyl-5-methoxy-1H-indol-3-yl)-2-hydroxy...) Show SMILES CCOC(=O)C(=O)CC(=O)c1cn(Cc2ccccc2)c2ccc(OC)cc12 Show InChI InChI=1S/C22H21NO5/c1-3-28-22(26)21(25)12-20(24)18-14-23(13-15-7-5-4-6-8-15)19-10-9-16(27-2)11-17(18)19/h4-11,14H,3,12-13H2,1-2H3	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
Università di Messina Curated by ChEMBL					Assay Description In vitro concentration required to inhibit the overall HIV-1 integrase strand transfer				J Med Chem 48: 7084-8 (2005) Article DOI: 10.1021/jm050549e BindingDB Entry DOI: 10.7270/Q27W6BR1
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50176126 ((Z)-4-[5-Chloro-1-(4-fluoro-benzyl)-1H-indol-3-yl]...) Show SMILES OC(=O)C(=O)CC(=O)c1cn(Cc2ccc(F)cc2)c2ccc(Cl)cc12 Show InChI InChI=1S/C19H13ClFNO4/c20-12-3-6-16-14(7-12)15(17(23)8-18(24)19(25)26)10-22(16)9-11-1-4-13(21)5-2-11/h1-7,10H,8-9H2,(H,25,26)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Università di Messina Curated by ChEMBL					Assay Description In vitro concentration required to inhibit the overall HIV-1 integrase strand transfer				J Med Chem 48: 7084-8 (2005) Article DOI: 10.1021/jm050549e BindingDB Entry DOI: 10.7270/Q27W6BR1
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50176119 ((Z)-4-[1-(4-Fluoro-benzyl)-5-methoxy-1H-indol-3-yl...) Show SMILES CCOC(=O)C(=O)CC(=O)c1cn(Cc2ccc(F)cc2)c2ccc(OC)cc12 Show InChI InChI=1S/C22H20FNO5/c1-3-29-22(27)21(26)11-20(25)18-13-24(12-14-4-6-15(23)7-5-14)19-9-8-16(28-2)10-17(18)19/h4-10,13H,3,11-12H2,1-2H3	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	220	n/a	n/a	n/a	n/a	n/a	n/a
Università di Messina Curated by ChEMBL					Assay Description In vitro concentration required to inhibit the overall HIV-1 integrase strand transfer				J Med Chem 48: 7084-8 (2005) Article DOI: 10.1021/jm050549e BindingDB Entry DOI: 10.7270/Q27W6BR1
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50176118 ((Z)-4-(1-Benzyl-5-chloro-1H-indol-3-yl)-2-hydroxy-...) Show SMILES CCOC(=O)C(=O)CC(=O)c1cn(Cc2ccccc2)c2ccc(Cl)cc12 Show InChI InChI=1S/C21H18ClNO4/c1-2-27-21(26)20(25)11-19(24)17-13-23(12-14-6-4-3-5-7-14)18-9-8-15(22)10-16(17)18/h3-10,13H,2,11-12H2,1H3	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	220	n/a	n/a	n/a	n/a	n/a	n/a
Università di Messina Curated by ChEMBL					Assay Description In vitro concentration required to inhibit the overall HIV-1 integrase strand transfer				J Med Chem 48: 7084-8 (2005) Article DOI: 10.1021/jm050549e BindingDB Entry DOI: 10.7270/Q27W6BR1
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50176127 ((Z)-4-[5-Chloro-1-(4-fluoro-benzyl)-1H-indol-3-yl]...) Show SMILES CCOC(=O)C(=O)CC(=O)c1cn(Cc2ccc(F)cc2)c2ccc(Cl)cc12 Show InChI InChI=1S/C21H17ClFNO4/c1-2-28-21(27)20(26)10-19(25)17-12-24(11-13-3-6-15(23)7-4-13)18-8-5-14(22)9-16(17)18/h3-9,12H,2,10-11H2,1H3	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	390	n/a	n/a	n/a	n/a	n/a	n/a
Università di Messina Curated by ChEMBL					Assay Description In vitro concentration required to inhibit the overall HIV-1 integrase strand transfer				J Med Chem 48: 7084-8 (2005) Article DOI: 10.1021/jm050549e BindingDB Entry DOI: 10.7270/Q27W6BR1
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50176120 ((Z)-4-(1-Benzyl-1H-indol-3-yl)-2-hydroxy-4-oxo-but...) Show SMILES CCOC(=O)C(=O)CC(=O)c1cn(Cc2ccccc2)c2ccccc12 Show InChI InChI=1S/C21H19NO4/c1-2-26-21(25)20(24)12-19(23)17-14-22(13-15-8-4-3-5-9-15)18-11-7-6-10-16(17)18/h3-11,14H,2,12-13H2,1H3	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	760	n/a	n/a	n/a	n/a	n/a	n/a
Università di Messina Curated by ChEMBL					Assay Description In vitro concentration required to inhibit the overall HIV-1 integrase strand transfer				J Med Chem 48: 7084-8 (2005) Article DOI: 10.1021/jm050549e BindingDB Entry DOI: 10.7270/Q27W6BR1
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50176121 ((Z)-4-[1-(4-Fluoro-benzyl)-1H-indol-3-yl]-2-hydrox...) Show SMILES CCOC(=O)C(=O)CC(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12 Show InChI InChI=1S/C21H18FNO4/c1-2-27-21(26)20(25)11-19(24)17-13-23(18-6-4-3-5-16(17)18)12-14-7-9-15(22)10-8-14/h3-10,13H,2,11-12H2,1H3	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Università di Messina Curated by ChEMBL					Assay Description In vitro concentration required to inhibit the overall HIV-1 integrase strand transfer				J Med Chem 48: 7084-8 (2005) Article DOI: 10.1021/jm050549e BindingDB Entry DOI: 10.7270/Q27W6BR1
					More data for this Ligand-Target Pair