Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50004894   

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
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50029662 (3-Amino-4-(3,5-dimethyl-phenylsulfanyl)-5-ethyl-6-...) Show SMILES CCc1c(C)[nH]c(=O)c(N)c1Sc1cc(C)cc(C)c1 Show InChI InChI=1S/C16H20N2OS/c1-5-13-11(4)18-16(19)14(17)15(13)20-12-7-9(2)6-10(3)8-12/h6-8H,5,17H2,1-4H3,(H,18,19)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
URA 1387 CNRS Curated by ChEMBL					Assay Description Inhibition of HIV-1 reverse transcriptase(RT)				J Med Chem 38: 4679-86 (1995) BindingDB Entry DOI: 10.7270/Q2QF8RWD
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50029665 (4-(3,5-Dimethyl-phenylsulfanyl)-5-ethyl-6-methyl-3...) Show SMILES CCc1c(C)[n-]c(=[OH+])c(c1Sc1cc(C)cc(C)c1)[N+]([O-])=O Show InChI InChI=1S/C16H18N2O3S/c1-5-13-11(4)17-16(19)14(18(20)21)15(13)22-12-7-9(2)6-10(3)8-12/h6-8H,5H2,1-4H3,(H,17,19)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
URA 1387 CNRS Curated by ChEMBL					Assay Description Inhibition of HIV-1 reverse transcriptase(RT)				J Med Chem 38: 4679-86 (1995) BindingDB Entry DOI: 10.7270/Q2QF8RWD
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50029660 (3-Amino-4-(3,5-dimethyl-phenylsulfanyl)-5-methyl-1...) Show SMILES Cc1cc(C)cc(Sc2c(C)c[nH]c(=O)c2N)c1 Show InChI InChI=1S/C14H16N2OS/c1-8-4-9(2)6-11(5-8)18-13-10(3)7-16-14(17)12(13)15/h4-7H,15H2,1-3H3,(H,16,17)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
URA 1387 CNRS Curated by ChEMBL					Assay Description Inhibition of HIV-1 reverse transcriptase(RT)				J Med Chem 38: 4679-86 (1995) BindingDB Entry DOI: 10.7270/Q2QF8RWD
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM10904 (1-[(benzyloxy)methyl]-5-methyl-6-(phenylsulfanyl)-...) Show SMILES Cc1c(Sc2ccccc2)n(COCc2ccccc2)c(=O)[nH]c1=O Show InChI InChI=1S/C19H18N2O3S/c1-14-17(22)20-19(23)21(13-24-12-15-8-4-2-5-9-15)18(14)25-16-10-6-3-7-11-16/h2-11H,12-13H2,1H3,(H,20,22,23)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
URA 1387 CNRS Curated by ChEMBL					Assay Description Inhibition of HIV-1 reverse transcriptase(RT)				J Med Chem 38: 4679-86 (1995) BindingDB Entry DOI: 10.7270/Q2QF8RWD
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50029678 (4-(3,5-Dimethyl-phenylsulfanyl)-5-ethyl-6-methyl-1...) Show SMILES CCc1c(C)[nH]c(=O)cc1Sc1cc(C)cc(C)c1 Show InChI InChI=1S/C16H19NOS/c1-5-14-12(4)17-16(18)9-15(14)19-13-7-10(2)6-11(3)8-13/h6-9H,5H2,1-4H3,(H,17,18)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
URA 1387 CNRS Curated by ChEMBL					Assay Description Inhibition of HIV-1 reverse transcriptase(RT)				J Med Chem 38: 4679-86 (1995) BindingDB Entry DOI: 10.7270/Q2QF8RWD
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50029663 (4-(3,5-Dimethyl-phenylsulfanyl)-5-ethyl-6-methyl-2...) Show SMILES CCOC(=O)c1c(Sc2cc(C)cc(C)c2)c(CC)c(C)[nH]c1=O Show InChI InChI=1S/C19H23NO3S/c1-6-15-13(5)20-18(21)16(19(22)23-7-2)17(15)24-14-9-11(3)8-12(4)10-14/h8-10H,6-7H2,1-5H3,(H,20,21)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a	n/a
URA 1387 CNRS Curated by ChEMBL					Assay Description Inhibition of HIV-1 reverse transcriptase(RT)				J Med Chem 38: 4679-86 (1995) BindingDB Entry DOI: 10.7270/Q2QF8RWD
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50029671 (CHEMBL126931 | N-[4-(3,5-Dimethyl-phenylsulfanyl)-...) Show SMILES CCC(=O)Nc1c(Sc2cc(C)cc(C)c2)c(C)c[nH]c1=O Show InChI InChI=1S/C17H20N2O2S/c1-5-14(20)19-15-16(12(4)9-18-17(15)21)22-13-7-10(2)6-11(3)8-13/h6-9H,5H2,1-4H3,(H,18,21)(H,19,20)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
URA 1387 CNRS Curated by ChEMBL					Assay Description Inhibition of HIV-1 reverse transcriptase(RT)				J Med Chem 38: 4679-86 (1995) BindingDB Entry DOI: 10.7270/Q2QF8RWD
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50029672 (CHEMBL341880 | N-[4-(3,5-Dimethyl-phenylsulfanyl)-...) Show SMILES CC(=O)Nc1c(Sc2cc(C)cc(C)c2)c(C)c[nH]c1=O Show InChI InChI=1S/C16H18N2O2S/c1-9-5-10(2)7-13(6-9)21-15-11(3)8-17-16(20)14(15)18-12(4)19/h5-8H,1-4H3,(H,17,20)(H,18,19)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
URA 1387 CNRS Curated by ChEMBL					Assay Description Inhibition of HIV-1 reverse transcriptase(RT)				J Med Chem 38: 4679-86 (1995) BindingDB Entry DOI: 10.7270/Q2QF8RWD
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50029679 (3-Amino-5-methyl-4-m-tolylsulfanyl-1H-pyridin-2-on...) Show SMILES Cc1cccc(Sc2c(C)c[nH]c(=O)c2N)c1 Show InChI InChI=1S/C13H14N2OS/c1-8-4-3-5-10(6-8)17-12-9(2)7-15-13(16)11(12)14/h3-7H,14H2,1-2H3,(H,15,16)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
URA 1387 CNRS Curated by ChEMBL					Assay Description Inhibition of HIV-1 reverse transcriptase(RT)				J Med Chem 38: 4679-86 (1995) BindingDB Entry DOI: 10.7270/Q2QF8RWD
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50004152 ((HEPT) 1-(2-Hydroxy-ethoxymethyl)-5-methyl-6-pheny...) Show SMILES Cc1c(Sc2ccccc2)n(COCCO)c(=O)[nH]c1=O Show InChI InChI=1S/C14H16N2O4S/c1-10-12(18)15-14(19)16(9-20-8-7-17)13(10)21-11-5-3-2-4-6-11/h2-6,17H,7-9H2,1H3,(H,15,18,19)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB PubMed	n/a	n/a	>6.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
URA 1387 CNRS Curated by ChEMBL					Assay Description Inhibition of HIV-1 reverse transcriptase(RT)				J Med Chem 38: 4679-86 (1995) BindingDB Entry DOI: 10.7270/Q2QF8RWD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50029675 (4-(3,5-Dimethyl-phenylsulfanyl)-5-methyl-3-nitro-1...) Show SMILES Cc1cc(C)cc(Sc2c(C)c[n-]c(=[OH+])c2[N+]([O-])=O)c1 Show InChI InChI=1S/C14H14N2O3S/c1-8-4-9(2)6-11(5-8)20-13-10(3)7-15-14(17)12(13)16(18)19/h4-7H,1-3H3,(H,15,17)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
URA 1387 CNRS Curated by ChEMBL					Assay Description Inhibition of HIV-1 reverse transcriptase(RT)				J Med Chem 38: 4679-86 (1995) BindingDB Entry DOI: 10.7270/Q2QF8RWD
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50029666 (5-Methyl-3-nitro-4-m-tolylsulfanyl-1H-pyridin-2-on...) Show SMILES Cc1cccc(Sc2c(C)c[n-]c(=[OH+])c2[N+]([O-])=O)c1 Show InChI InChI=1S/C13H12N2O3S/c1-8-4-3-5-10(6-8)19-12-9(2)7-14-13(16)11(12)15(17)18/h3-7H,1-2H3,(H,14,16)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
URA 1387 CNRS Curated by ChEMBL					Assay Description Inhibition of HIV-1 reverse transcriptase(RT)				J Med Chem 38: 4679-86 (1995) BindingDB Entry DOI: 10.7270/Q2QF8RWD
					More data for this Ligand-Target Pair