Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for entry = 5   

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)	BDBM2416 (1-[2-(diphenylmethoxy)ethyl]-2-methyl-5-nitro-1H-i...) Show SMILES Cc1ncc(n1CCOC(c1ccccc1)c1ccccc1)[N+]([O-])=O Show InChI InChI=1S/C19H19N3O3/c1-15-20-14-18(22(23)24)21(15)12-13-25-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,14,19H,12-13H2,1H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
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.				Bioorg Med Chem Lett 10: 253-6 (2000) Article DOI: 10.1016/s0960-894x(99)00664-2 BindingDB Entry DOI: 10.7270/Q2Q81B7J
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147] (Human immunodeficiency virus type 1)	BDBM1944 (BHAP deriv. | CHEMBL593 | DELAVIRDINE MESYLATE | D...) Show SMILES CC(C)Nc1cccnc1N1CCN(CC1)C(=O)c1cc2cc(NS(C)(=O)=O)ccc2[nH]1 Show InChI InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3	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	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
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.				Bioorg Med Chem Lett 10: 253-6 (2000) Article DOI: 10.1016/s0960-894x(99)00664-2 BindingDB Entry DOI: 10.7270/Q2Q81B7J
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [588-1027]/[588-1147] (Human immunodeficiency virus type 1)	BDBM2421 (1-{2-[(2,4-dichlorophenyl)(phenyl)methoxy]ethyl}-2...) Show SMILES Cc1ncc(n1CCOC(c1ccccc1)c1ccc(Cl)cc1Cl)[N+]([O-])=O Show InChI InChI=1S/C19H17Cl2N3O3/c1-13-22-12-18(24(25)26)23(13)9-10-27-19(14-5-3-2-4-6-14)16-8-7-15(20)11-17(16)21/h2-8,11-12,19H,9-10H2,1H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
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.				Bioorg Med Chem Lett 10: 253-6 (2000) Article DOI: 10.1016/s0960-894x(99)00664-2 BindingDB Entry DOI: 10.7270/Q2Q81B7J
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147] (Human immunodeficiency virus type 1)	BDBM2419 (1-{2-[(4-tert-butylphenyl)(phenyl)methoxy]ethyl}-2...) Show SMILES Cc1ncc(n1CCOC(c1ccccc1)c1ccc(cc1)C(C)(C)C)[N+]([O-])=O Show InChI InChI=1S/C23H27N3O3/c1-17-24-16-21(26(27)28)25(17)14-15-29-22(18-8-6-5-7-9-18)19-10-12-20(13-11-19)23(2,3)4/h5-13,16,22H,14-15H2,1-4H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
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.				Bioorg Med Chem Lett 10: 253-6 (2000) Article DOI: 10.1016/s0960-894x(99)00664-2 BindingDB Entry DOI: 10.7270/Q2Q81B7J
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147] (Human immunodeficiency virus type 1)	BDBM2418 (2-methyl-1-{2-[(4-methylphenyl)(phenyl)methoxy]eth...) Show SMILES Cc1ncc(n1CCOC(c1ccccc1)c1ccc(C)cc1)[N+]([O-])=O Show InChI InChI=1S/C20H21N3O3/c1-15-8-10-18(11-9-15)20(17-6-4-3-5-7-17)26-13-12-22-16(2)21-14-19(22)23(24)25/h3-11,14,20H,12-13H2,1-2H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
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.				Bioorg Med Chem Lett 10: 253-6 (2000) Article DOI: 10.1016/s0960-894x(99)00664-2 BindingDB Entry DOI: 10.7270/Q2Q81B7J
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147] (Human immunodeficiency virus type 1)	BDBM2420 (1-{2-[(4-fluorophenyl)(phenyl)methoxy]ethyl}-2-met...) Show SMILES Cc1ncc(n1CCOC(c1ccccc1)c1ccc(F)cc1)[N+]([O-])=O Show InChI InChI=1S/C19H18FN3O3/c1-14-21-13-18(23(24)25)22(14)11-12-26-19(15-5-3-2-4-6-15)16-7-9-17(20)10-8-16/h2-10,13,19H,11-12H2,1H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
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.				Bioorg Med Chem Lett 10: 253-6 (2000) Article DOI: 10.1016/s0960-894x(99)00664-2 BindingDB Entry DOI: 10.7270/Q2Q81B7J
					More data for this Ligand-Target Pair