Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for entry = 439   

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
Gag-Pol polyprotein [588-1027]/[588-1147] (Human immunodeficiency virus type 1)	BDBM2278 (3-(benzenesulfonyl)-5-chloro-1H-indole-2-carboxami...) Show SMILES NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C15H11ClN2O3S/c16-9-6-7-12-11(8-9)14(13(18-12)15(17)19)22(20,21)10-4-2-1-3-5-10/h1-8,18H,(H2,17,19)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	7.8	37
Universita degli Studi di Roma La Sapienza					Assay Description The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.				J Med Chem 46: 2482-93 (2003) Article DOI: 10.1021/jm0211063 BindingDB Entry DOI: 10.7270/Q2BP0101
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147] (Human immunodeficiency virus type 1)	BDBM2482 (5-Chloro-3-[(3,5-dimethylphenyl)sulfonyl]-1H-indol...) Show SMILES Cc1cc(C)cc(c1)S(=O)(=O)c1c([nH]c2ccc(Cl)cc12)C(N)=O Show InChI InChI=1S/C17H15ClN2O3S/c1-9-5-10(2)7-12(6-9)24(22,23)16-13-8-11(18)3-4-14(13)20-15(16)17(19)21/h3-8,20H,1-2H3,(H2,19,21)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	7.8	37
Universita degli Studi di Roma La Sapienza					Assay Description The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.				J Med Chem 46: 2482-93 (2003) Article DOI: 10.1021/jm0211063 BindingDB Entry DOI: 10.7270/Q2BP0101
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147] (Human immunodeficiency virus type 1)	BDBM2483 ((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...) Show SMILES FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1 |r| Show InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	33	n/a	n/a	n/a	n/a	7.8	37
Universita degli Studi di Roma La Sapienza					Assay Description The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.				J Med Chem 46: 2482-93 (2003) Article DOI: 10.1021/jm0211063 BindingDB Entry DOI: 10.7270/Q2BP0101
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [588-1027]/[588-1147] (Human immunodeficiency virus type 1)	BDBM2481 (5-Chloro-3-[(4-methylphenyl)sulfonyl]-1H-indole-2-...) Show SMILES Cc1ccc(cc1)S(=O)(=O)c1c([nH]c2ccc(Cl)cc12)C(N)=O Show InChI InChI=1S/C16H13ClN2O3S/c1-9-2-5-11(6-3-9)23(21,22)15-12-8-10(17)4-7-13(12)19-14(15)16(18)20/h2-8,19H,1H3,(H2,18,20)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	72	n/a	n/a	n/a	n/a	7.8	37
Universita degli Studi di Roma La Sapienza					Assay Description The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.				J Med Chem 46: 2482-93 (2003) Article DOI: 10.1021/jm0211063 BindingDB Entry DOI: 10.7270/Q2BP0101
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1127,Y768C]/[588-1147,Y768C] (Human immunodeficiency virus type 1)	BDBM2483 ((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...) Show SMILES FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1 |r| Show InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	85	n/a	n/a	n/a	n/a	7.8	37
Universita degli Studi di Roma La Sapienza					Assay Description The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.				J Med Chem 46: 2482-93 (2003) Article DOI: 10.1021/jm0211063 BindingDB Entry DOI: 10.7270/Q2BP0101
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [588-1127,Y768C]/[588-1147,Y768C] (Human immunodeficiency virus type 1)	BDBM2481 (5-Chloro-3-[(4-methylphenyl)sulfonyl]-1H-indole-2-...) Show SMILES Cc1ccc(cc1)S(=O)(=O)c1c([nH]c2ccc(Cl)cc12)C(N)=O Show InChI InChI=1S/C16H13ClN2O3S/c1-9-2-5-11(6-3-9)23(21,22)15-12-8-10(17)4-7-13(12)19-14(15)16(18)20/h2-8,19H,1H3,(H2,18,20)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	7.8	37
Universita degli Studi di Roma La Sapienza					Assay Description The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.				J Med Chem 46: 2482-93 (2003) Article DOI: 10.1021/jm0211063 BindingDB Entry DOI: 10.7270/Q2BP0101
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1127,Y768C]/[588-1147,Y768C] (Human immunodeficiency virus type 1)	BDBM2482 (5-Chloro-3-[(3,5-dimethylphenyl)sulfonyl]-1H-indol...) Show SMILES Cc1cc(C)cc(c1)S(=O)(=O)c1c([nH]c2ccc(Cl)cc12)C(N)=O Show InChI InChI=1S/C17H15ClN2O3S/c1-9-5-10(2)7-12(6-9)24(22,23)16-13-8-11(18)3-4-14(13)20-15(16)17(19)21/h3-8,20H,1-2H3,(H2,19,21)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	7.8	37
Universita degli Studi di Roma La Sapienza					Assay Description The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.				J Med Chem 46: 2482-93 (2003) Article DOI: 10.1021/jm0211063 BindingDB Entry DOI: 10.7270/Q2BP0101
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1127,Y768C]/[588-1147,Y768C] (Human immunodeficiency virus type 1)	BDBM2278 (3-(benzenesulfonyl)-5-chloro-1H-indole-2-carboxami...) Show SMILES NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C15H11ClN2O3S/c16-9-6-7-12-11(8-9)14(13(18-12)15(17)19)22(20,21)10-4-2-1-3-5-10/h1-8,18H,(H2,17,19)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	7.8	37
Universita degli Studi di Roma La Sapienza					Assay Description The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.				J Med Chem 46: 2482-93 (2003) Article DOI: 10.1021/jm0211063 BindingDB Entry DOI: 10.7270/Q2BP0101
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147] (Human immunodeficiency virus type 1)	BDBM1434 (11-cyclopropyl-5,11-dihydro-4-methyl-6H-dipyrido[3...) Show SMILES Cc1ccnc2N(C3CC3)c3ncccc3C(=O)Nc12 Show InChI InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	2.80E+3	n/a	n/a	n/a	n/a	7.9	37
Universita degli Studi di Roma La Sapienza					Assay Description The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.				J Med Chem 46: 2482-93 (2003) Article DOI: 10.1021/jm0211063 BindingDB Entry DOI: 10.7270/Q2BP0101
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [588-1027,K690N]/[588-1147,K690N] (Human immunodeficiency virus type 1)	BDBM2483 ((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...) Show SMILES FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1 |r| Show InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	3.40E+3	n/a	n/a	n/a	n/a	7.8	37
Universita degli Studi di Roma La Sapienza					Assay Description The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.				J Med Chem 46: 2482-93 (2003) Article DOI: 10.1021/jm0211063 BindingDB Entry DOI: 10.7270/Q2BP0101
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [588-1027,K690N]/[588-1147,K690N] (Human immunodeficiency virus type 1)	BDBM2482 (5-Chloro-3-[(3,5-dimethylphenyl)sulfonyl]-1H-indol...) Show SMILES Cc1cc(C)cc(c1)S(=O)(=O)c1c([nH]c2ccc(Cl)cc12)C(N)=O Show InChI InChI=1S/C17H15ClN2O3S/c1-9-5-10(2)7-12(6-9)24(22,23)16-13-8-11(18)3-4-14(13)20-15(16)17(19)21/h3-8,20H,1-2H3,(H2,19,21)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	7.8	37
Universita degli Studi di Roma La Sapienza					Assay Description The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.				J Med Chem 46: 2482-93 (2003) Article DOI: 10.1021/jm0211063 BindingDB Entry DOI: 10.7270/Q2BP0101
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1027,K690N]/[588-1147,K690N] (Human immunodeficiency virus type 1)	BDBM2278 (3-(benzenesulfonyl)-5-chloro-1H-indole-2-carboxami...) Show SMILES NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C15H11ClN2O3S/c16-9-6-7-12-11(8-9)14(13(18-12)15(17)19)22(20,21)10-4-2-1-3-5-10/h1-8,18H,(H2,17,19)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	7.8	37
Universita degli Studi di Roma La Sapienza					Assay Description The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.				J Med Chem 46: 2482-93 (2003) Article DOI: 10.1021/jm0211063 BindingDB Entry DOI: 10.7270/Q2BP0101
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1027,K690N]/[588-1147,K690N] (Human immunodeficiency virus type 1)	BDBM2481 (5-Chloro-3-[(4-methylphenyl)sulfonyl]-1H-indole-2-...) Show SMILES Cc1ccc(cc1)S(=O)(=O)c1c([nH]c2ccc(Cl)cc12)C(N)=O Show InChI InChI=1S/C16H13ClN2O3S/c1-9-2-5-11(6-3-9)23(21,22)15-12-8-10(17)4-7-13(12)19-14(15)16(18)20/h2-8,19H,1H3,(H2,18,20)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	7.8	37
Universita degli Studi di Roma La Sapienza					Assay Description The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.				J Med Chem 46: 2482-93 (2003) Article DOI: 10.1021/jm0211063 BindingDB Entry DOI: 10.7270/Q2BP0101
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147] (Human immunodeficiency virus type 1)	BDBM2484 (1-(benzenesulfonyl)-2-nitrobenzene | 2-nitrophenyl...) Show SMILES [O-][N+](=O)c1ccccc1S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C12H9NO4S/c14-13(15)11-8-4-5-9-12(11)18(16,17)10-6-2-1-3-7-10/h1-9H	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5.05E+4	n/a	n/a	n/a	n/a	7.9	37
Universita degli Studi di Roma La Sapienza					Assay Description The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.				J Med Chem 46: 2482-93 (2003) Article DOI: 10.1021/jm0211063 BindingDB Entry DOI: 10.7270/Q2BP0101
					More data for this Ligand-Target Pair