Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for entry = 50035082   

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)	BDBM50085033 (5,6-Difluoro-1H-quinazolin-2-one | CHEMBL57995) Show SMILES Fc1ccc2nc(=O)[nH]cc2c1F Show InChI InChI=1S/C8H4F2N2O/c9-5-1-2-6-4(7(5)10)3-11-8(13)12-6/h1-3H,(H,11,12,13)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description The compound was evaluated for the inhibition of HIV-1 reverse transcriptase				Bioorg Med Chem Lett 10: 193-5 (2000) BindingDB Entry DOI: 10.7270/Q21G0MSH
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM2898 ((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...) Show SMILES FC(F)(F)[C@]1(NC(=O)Nc2ccc(Cl)cc12)C#CC1CC1 |r| Show InChI InChI=1S/C14H10ClF3N2O/c15-9-3-4-11-10(7-9)13(14(16,17)18,20-12(21)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H2,19,20,21)/t13-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description The compound was evaluated for the inhibition of HIV-1 reverse transcriptase				Bioorg Med Chem Lett 10: 193-5 (2000) BindingDB Entry DOI: 10.7270/Q21G0MSH
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 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/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB PubMed	n/a	n/a	47	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description The compound was evaluated for the inhibition of HIV-1 reverse transcriptase				Bioorg Med Chem Lett 10: 193-5 (2000) BindingDB Entry DOI: 10.7270/Q21G0MSH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50085035 (6-Chloro-4-isopropyl-4-(3-methyl-but-1-ynyl)-3,4-d...) Show SMILES CC(C)C#CC1(NS(=O)(=O)Nc2ccc(Cl)cc12)C(C)C Show InChI InChI=1S/C15H19ClN2O2S/c1-10(2)7-8-15(11(3)4)13-9-12(16)5-6-14(13)17-21(19,20)18-15/h5-6,9-11,17-18H,1-4H3	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	137	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description The compound was evaluated for the inhibition of HIV-1 reverse transcriptase				Bioorg Med Chem Lett 10: 193-5 (2000) BindingDB Entry DOI: 10.7270/Q21G0MSH
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 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/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB PubMed	n/a	n/a	422	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description The compound was evaluated for the inhibition of HIV-1 reverse transcriptase				Bioorg Med Chem Lett 10: 193-5 (2000) BindingDB Entry DOI: 10.7270/Q21G0MSH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50085038 (6-Chloro-4-cyclopropyl-4-(3-methyl-but-1-ynyl)-3,4...) Show SMILES CC(C)C#CC1(NS(=O)(=O)Nc2ccc(Cl)cc12)C1CC1 Show InChI InChI=1S/C15H17ClN2O2S/c1-10(2)7-8-15(11-3-4-11)13-9-12(16)5-6-14(13)17-21(19,20)18-15/h5-6,9-11,17-18H,3-4H2,1-2H3	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	4.63E+3	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description The compound was evaluated for the inhibition of HIV-1 reverse transcriptase				Bioorg Med Chem Lett 10: 193-5 (2000) BindingDB Entry DOI: 10.7270/Q21G0MSH
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 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/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB PubMed	n/a	n/a	4.85E+3	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description The compound was evaluated for the inhibition of HIV-1 reverse transcriptase				Bioorg Med Chem Lett 10: 193-5 (2000) BindingDB Entry DOI: 10.7270/Q21G0MSH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50085036 (4-Cyclopropylethynyl-5,6-difluoro-4-trifluoromethy...) Show SMILES Fc1ccc2NS(=O)(=O)NC(C#CC3CC3)(c2c1F)C(F)(F)F Show InChI InChI=1S/C13H9F5N2O2S/c14-8-3-4-9-10(11(8)15)12(13(16,17)18,6-5-7-1-2-7)20-23(21,22)19-9/h3-4,7,19-20H,1-2H2	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	2.47E+4	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description The compound was evaluated for the inhibition of HIV-1 reverse transcriptase				Bioorg Med Chem Lett 10: 193-5 (2000) BindingDB Entry DOI: 10.7270/Q21G0MSH
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50085037 (6-Chloro-4-cyclopropyl-4-cyclopropylethynyl-3,4-di...) Show SMILES Clc1ccc2NS(=O)(=O)NC(C#CC3CC3)(C3CC3)c2c1 Show InChI InChI=1S/C15H15ClN2O2S/c16-12-5-6-14-13(9-12)15(11-3-4-11,8-7-10-1-2-10)18-21(19,20)17-14/h5-6,9-11,17-18H,1-4H2	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.59E+4	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description The compound was evaluated for the inhibition of HIV-1 reverse transcriptase				Bioorg Med Chem Lett 10: 193-5 (2000) BindingDB Entry DOI: 10.7270/Q21G0MSH
					More data for this Ligand-Target Pair