Compile Data Set for Download or QSAR

Found 30 hits with Last Name = 'zhou' and Initial = 'as'   

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] (Human immunodeficiency virus type 1 group M subtyp...)	BDBM27614 (3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-c]pyridazin...) Show SMILES Fc1c(Cc2n[nH]c3nnccc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N Show InChI InChI=1S/C19H10BrClFN5O/c20-15-2-1-11(7-16-14-3-4-24-26-19(14)27-25-16)17(22)18(15)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB Article PubMed	n/a	n/a	3	n/a	1	n/a	n/a	8.0	30
Roche Palo Alto LLC					Assay Description IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...				J Med Chem 51: 7449-58 (2008) Article DOI: 10.1021/jm800527x BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
					More data for this Ligand-Target Pair				3D Structure (docked)
Gag-Pol polyprotein [588-1027,K691N,Y769C]/[588-1147,K691N,Y769C] (Human immunodeficiency virus type 1)	BDBM27614 (3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-c]pyridazin...) Show SMILES Fc1c(Cc2n[nH]c3nnccc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N Show InChI InChI=1S/C19H10BrClFN5O/c20-15-2-1-11(7-16-14-3-4-24-26-19(14)27-25-16)17(22)18(15)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	3	n/a	4	n/a	n/a	8.0	30
Roche Palo Alto LLC					Assay Description IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...				J Med Chem 51: 7449-58 (2008) Article DOI: 10.1021/jm800527x BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [588-1027] (Human immunodeficiency virus type 1 group M subtyp...)	BDBM27615 (3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-b]pyrazin-3...) Show SMILES Fc1c(Cc2n[nH]c3nccnc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N Show InChI InChI=1S/C19H10BrClFN5O/c20-14-2-1-11(7-15-17-19(27-26-15)25-4-3-24-17)16(22)18(14)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3	n/a	>25	n/a	n/a	8.0	30
Roche Palo Alto LLC					Assay Description IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...				J Med Chem 51: 7449-58 (2008) Article DOI: 10.1021/jm800527x BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
					More data for this Ligand-Target Pair				3D Structure (docked)
Gag-Pol polyprotein [588-1027] (Human immunodeficiency virus type 1 group M subtyp...)	BDBM27613 (3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-c]pyridin-3...) Show SMILES Fc1c(Cc2n[nH]c3cnccc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N Show InChI InChI=1S/C20H11BrClFN4O/c21-16-2-1-12(7-17-15-3-4-25-10-18(15)27-26-17)19(23)20(16)28-14-6-11(9-24)5-13(22)8-14/h1-6,8,10H,7H2,(H,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	2	n/a	n/a	8.0	30
Roche Palo Alto LLC					Assay Description IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...				J Med Chem 51: 7449-58 (2008) Article DOI: 10.1021/jm800527x BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
					More data for this Ligand-Target Pair				3D Structure (docked)
Gag-Pol polyprotein [588-1027] (Human immunodeficiency virus type 1 group M subtyp...)	BDBM27612 (3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-b]pyridin-3...) Show SMILES Fc1c(Cc2n[nH]c3ncccc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N Show InChI InChI=1S/C20H11BrClFN4O/c21-16-4-3-12(8-17-15-2-1-5-25-20(15)27-26-17)18(23)19(16)28-14-7-11(10-24)6-13(22)9-14/h1-7,9H,8H2,(H,25,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8	n/a	1	n/a	n/a	8.0	30
Roche Palo Alto LLC					Assay Description IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...				J Med Chem 51: 7449-58 (2008) Article DOI: 10.1021/jm800527x BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
					More data for this Ligand-Target Pair				3D Structure (docked)
Gag-Pol polyprotein [588-1027] (Human immunodeficiency virus type 1 group M subtyp...)	BDBM27611 (3-[6-bromo-2-fluoro-3-({6-methyl-7-oxo-1H,6H,7H-py...) Show SMILES Cn1ccc2c(Cc3ccc(Br)c(Oc4cc(Cl)cc(c4)C#N)c3F)[nH]nc2c1=O Show InChI InChI=1S/C21H13BrClFN4O2/c1-28-5-4-15-17(26-27-19(15)21(28)29)8-12-2-3-16(22)20(18(12)24)30-14-7-11(10-25)6-13(23)9-14/h2-7,9H,8H2,1H3,(H,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	4	n/a	n/a	8.0	30
Roche Palo Alto LLC					Assay Description IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...				J Med Chem 51: 7449-58 (2008) Article DOI: 10.1021/jm800527x BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
					More data for this Ligand-Target Pair				3D Structure (docked)
Gag-Pol polyprotein [588-1027,K691N,Y769C]/[588-1147,K691N,Y769C] (Human immunodeficiency virus type 1)	BDBM27613 (3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-c]pyridin-3...) Show SMILES Fc1c(Cc2n[nH]c3cnccc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N Show InChI InChI=1S/C20H11BrClFN4O/c21-16-2-1-12(7-17-15-3-4-25-10-18(15)27-26-17)19(23)20(16)28-14-6-11(9-24)5-13(22)8-14/h1-6,8,10H,7H2,(H,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	18	n/a	n/a	8.0	30
Roche Palo Alto LLC					Assay Description IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...				J Med Chem 51: 7449-58 (2008) Article DOI: 10.1021/jm800527x BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1027,K691N,Y769C]/[588-1147,K691N,Y769C] (Human immunodeficiency virus type 1)	BDBM27611 (3-[6-bromo-2-fluoro-3-({6-methyl-7-oxo-1H,6H,7H-py...) Show SMILES Cn1ccc2c(Cc3ccc(Br)c(Oc4cc(Cl)cc(c4)C#N)c3F)[nH]nc2c1=O Show InChI InChI=1S/C21H13BrClFN4O2/c1-28-5-4-15-17(26-27-19(15)21(28)29)8-12-2-3-16(22)20(18(12)24)30-14-7-11(10-25)6-13(23)9-14/h2-7,9H,8H2,1H3,(H,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	97	n/a	n/a	8.0	30
Roche Palo Alto LLC					Assay Description IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...				J Med Chem 51: 7449-58 (2008) Article DOI: 10.1021/jm800527x BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1027,K691N,Y769C]/[588-1147,K691N,Y769C] (Human immunodeficiency virus type 1)	BDBM27615 (3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-b]pyrazin-3...) Show SMILES Fc1c(Cc2n[nH]c3nccnc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N Show InChI InChI=1S/C19H10BrClFN5O/c20-14-2-1-11(7-15-17-19(27-26-15)25-4-3-24-17)16(22)18(14)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	14	n/a	>100	n/a	n/a	8.0	30
Roche Palo Alto LLC					Assay Description IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...				J Med Chem 51: 7449-58 (2008) Article DOI: 10.1021/jm800527x BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1027,K691N,Y769C]/[588-1147,K691N,Y769C] (Human immunodeficiency virus type 1)	BDBM27609 (3-{[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluoroph...) Show SMILES Fc1c(Cc2n[nH]c3c(cccc23)C#N)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N Show InChI InChI=1S/C22H11BrClFN4O/c23-18-5-4-13(8-19-17-3-1-2-14(11-27)21(17)29-28-19)20(25)22(18)30-16-7-12(10-26)6-15(24)9-16/h1-7,9H,8H2,(H,28,29)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	n/a	53	n/a	n/a	8.0	30
Roche Palo Alto LLC					Assay Description IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...				J Med Chem 51: 7449-58 (2008) Article DOI: 10.1021/jm800527x BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1027,K691N,Y769C]/[588-1147,K691N,Y769C] (Human immunodeficiency virus type 1)	BDBM27610 (3-{3-[(7-amino-1H-indazol-3-yl)methyl]-6-bromo-2-f...) Show SMILES Nc1cccc2c(Cc3ccc(Br)c(Oc4cc(Cl)cc(c4)C#N)c3F)n[nH]c12 Show InChI InChI=1S/C21H13BrClFN4O/c22-16-5-4-12(8-18-15-2-1-3-17(26)20(15)28-27-18)19(24)21(16)29-14-7-11(10-25)6-13(23)9-14/h1-7,9H,8,26H2,(H,27,28)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	22	n/a	84	n/a	n/a	8.0	30
Roche Palo Alto LLC					Assay Description IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...				J Med Chem 51: 7449-58 (2008) Article DOI: 10.1021/jm800527x BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1027] (Human immunodeficiency virus type 1 group M subtyp...)	BDBM27609 (3-{[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluoroph...) Show SMILES Fc1c(Cc2n[nH]c3c(cccc23)C#N)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N Show InChI InChI=1S/C22H11BrClFN4O/c23-18-5-4-13(8-19-17-3-1-2-14(11-27)21(17)29-28-19)20(25)22(18)30-16-7-12(10-26)6-15(24)9-16/h1-7,9H,8H2,(H,28,29)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	24	n/a	5	n/a	n/a	8.0	30
Roche Palo Alto LLC					Assay Description IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...				J Med Chem 51: 7449-58 (2008) Article DOI: 10.1021/jm800527x BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
					More data for this Ligand-Target Pair				3D Structure (docked)
Gag-Pol polyprotein [588-1027] (Human immunodeficiency virus type 1 group M subtyp...)	BDBM27610 (3-{3-[(7-amino-1H-indazol-3-yl)methyl]-6-bromo-2-f...) Show SMILES Nc1cccc2c(Cc3ccc(Br)c(Oc4cc(Cl)cc(c4)C#N)c3F)n[nH]c12 Show InChI InChI=1S/C21H13BrClFN4O/c22-16-5-4-12(8-18-15-2-1-3-17(26)20(15)28-27-18)19(24)21(16)29-14-7-11(10-25)6-13(23)9-14/h1-7,9H,8,26H2,(H,27,28)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	24	n/a	8	n/a	n/a	8.0	30
Roche Palo Alto LLC					Assay Description IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...				J Med Chem 51: 7449-58 (2008) Article DOI: 10.1021/jm800527x BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
					More data for this Ligand-Target Pair				3D Structure (docked)
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50262376 (6-((7-(3-chlorobenzyl)benzofuran-5-yl)methyl)pyrid...) Show SMILES Clc1cccc(Cc2cc(Cc3ccc(=O)[nH]n3)cc3ccoc23)c1 Show InChI InChI=1S/C20H15ClN2O2/c21-17-3-1-2-13(11-17)8-16-10-14(9-15-6-7-25-20(15)16)12-18-4-5-19(24)23-22-18/h1-7,9-11H,8,12H2,(H,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of recombinant CYP3A4 (unknown origin)				Bioorg Med Chem Lett 18: 4352-4 (2008) Article DOI: 10.1016/j.bmcl.2008.06.072 BindingDB Entry DOI: 10.7270/Q2XK8FC6
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50261746 (3-chloro-5-(6-chloro-2-fluoro-3-((6-methyl-5-oxo-5...) Show SMILES CC1OC(Cc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2F)=NNC1=O |c:24| Show InChI InChI=1S/C18H12Cl2FN3O3/c1-9-18(25)24-23-15(26-9)6-11-2-3-14(20)17(16(11)21)27-13-5-10(8-22)4-12(19)7-13/h2-5,7,9H,6H2,1H3,(H,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	270	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				Bioorg Med Chem Lett 18: 4348-51 (2008) Article DOI: 10.1016/j.bmcl.2008.06.080 BindingDB Entry DOI: 10.7270/Q2ZK5GG4
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50262377 (6-((7-(3-chlorophenoxy)benzofuran-5-yl)methyl)pyri...) Show SMILES Clc1cccc(Oc2cc(Cc3ccc(=O)[nH]n3)cc3ccoc23)c1 Show InChI InChI=1S/C19H13ClN2O3/c20-14-2-1-3-16(11-14)25-17-10-12(8-13-6-7-24-19(13)17)9-15-4-5-18(23)22-21-15/h1-8,10-11H,9H2,(H,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	410	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of recombinant CYP3A4 (unknown origin)				Bioorg Med Chem Lett 18: 4352-4 (2008) Article DOI: 10.1016/j.bmcl.2008.06.072 BindingDB Entry DOI: 10.7270/Q2XK8FC6
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50262375 (6-((7-(3-chlorobenzoyl)benzofuran-5-yl)methyl)pyri...) Show SMILES Clc1cccc(c1)C(=O)c1cc(Cc2ccc(=O)[nH]n2)cc2ccoc12 Show InChI InChI=1S/C20H13ClN2O3/c21-15-3-1-2-13(11-15)19(25)17-10-12(8-14-6-7-26-20(14)17)9-16-4-5-18(24)23-22-16/h1-8,10-11H,9H2,(H,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of recombinant CYP3A4 (unknown origin)				Bioorg Med Chem Lett 18: 4352-4 (2008) Article DOI: 10.1016/j.bmcl.2008.06.072 BindingDB Entry DOI: 10.7270/Q2XK8FC6
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50262487 (3-(6-chloro-2-fluoro-3-((5-methyl-6-oxo-1,6-dihydr...) Show SMILES Cc1cc(Cc2ccc(Cl)c(Oc3cc(F)cc(c3)C#N)c2F)n[nH]c1=O Show InChI InChI=1S/C19H12ClF2N3O2/c1-10-4-14(24-25-19(10)26)7-12-2-3-16(20)18(17(12)22)27-15-6-11(9-23)5-13(21)8-15/h2-6,8H,7H2,1H3,(H,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of CYP2C9 (unknown origin)				Bioorg Med Chem Lett 18: 4352-4 (2008) Article DOI: 10.1016/j.bmcl.2008.06.072 BindingDB Entry DOI: 10.7270/Q2XK8FC6
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50261877 (3-chloro-5-(2-fluoro-6-methyl-3-((4-methyl-5-oxo-4...) Show SMILES Cc1ccc(Cc2n[nH]c(=O)n2C)c(F)c1Oc1cc(Cl)cc(c1)C#N Show InChI InChI=1S/C18H14ClFN4O2/c1-10-3-4-12(7-15-22-23-18(25)24(15)2)16(20)17(10)26-14-6-11(9-21)5-13(19)8-14/h3-6,8H,7H2,1-2H3,(H,23,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				Bioorg Med Chem Lett 18: 4348-51 (2008) Article DOI: 10.1016/j.bmcl.2008.06.080 BindingDB Entry DOI: 10.7270/Q2ZK5GG4
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50262487 (3-(6-chloro-2-fluoro-3-((5-methyl-6-oxo-1,6-dihydr...) Show SMILES Cc1cc(Cc2ccc(Cl)c(Oc3cc(F)cc(c3)C#N)c2F)n[nH]c1=O Show InChI InChI=1S/C19H12ClF2N3O2/c1-10-4-14(24-25-19(10)26)7-12-2-3-16(20)18(17(12)22)27-15-6-11(9-23)5-13(21)8-15/h2-6,8H,7H2,1H3,(H,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of CYP2C19 (unknown origin)				Bioorg Med Chem Lett 18: 4352-4 (2008) Article DOI: 10.1016/j.bmcl.2008.06.072 BindingDB Entry DOI: 10.7270/Q2XK8FC6
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50262487 (3-(6-chloro-2-fluoro-3-((5-methyl-6-oxo-1,6-dihydr...) Show SMILES Cc1cc(Cc2ccc(Cl)c(Oc3cc(F)cc(c3)C#N)c2F)n[nH]c1=O Show InChI InChI=1S/C19H12ClF2N3O2/c1-10-4-14(24-25-19(10)26)7-12-2-3-16(20)18(17(12)22)27-15-6-11(9-23)5-13(21)8-15/h2-6,8H,7H2,1H3,(H,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of recombinant CYP3A4 (unknown origin)				Bioorg Med Chem Lett 18: 4352-4 (2008) Article DOI: 10.1016/j.bmcl.2008.06.072 BindingDB Entry DOI: 10.7270/Q2XK8FC6
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50262487 (3-(6-chloro-2-fluoro-3-((5-methyl-6-oxo-1,6-dihydr...) Show SMILES Cc1cc(Cc2ccc(Cl)c(Oc3cc(F)cc(c3)C#N)c2F)n[nH]c1=O Show InChI InChI=1S/C19H12ClF2N3O2/c1-10-4-14(24-25-19(10)26)7-12-2-3-16(20)18(17(12)22)27-15-6-11(9-23)5-13(21)8-15/h2-6,8H,7H2,1H3,(H,25,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin)				Bioorg Med Chem Lett 18: 4352-4 (2008) Article DOI: 10.1016/j.bmcl.2008.06.072 BindingDB Entry DOI: 10.7270/Q2XK8FC6
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50262487 (3-(6-chloro-2-fluoro-3-((5-methyl-6-oxo-1,6-dihydr...) Show SMILES Cc1cc(Cc2ccc(Cl)c(Oc3cc(F)cc(c3)C#N)c2F)n[nH]c1=O Show InChI InChI=1S/C19H12ClF2N3O2/c1-10-4-14(24-25-19(10)26)7-12-2-3-16(20)18(17(12)22)27-15-6-11(9-23)5-13(21)8-15/h2-6,8H,7H2,1H3,(H,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of CYP1A2 (unknown origin)				Bioorg Med Chem Lett 18: 4352-4 (2008) Article DOI: 10.1016/j.bmcl.2008.06.072 BindingDB Entry DOI: 10.7270/Q2XK8FC6
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1027,K691N,Y769C]/[588-1147,K691N,Y769C] (Human immunodeficiency virus type 1)	BDBM27612 (3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-b]pyridin-3...) Show SMILES Fc1c(Cc2n[nH]c3ncccc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N Show InChI InChI=1S/C20H11BrClFN4O/c21-16-4-3-12(8-17-15-2-1-5-25-20(15)27-26-17)18(23)19(16)28-14-7-11(10-24)6-13(22)9-14/h1-7,9H,8H2,(H,25,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	12	n/a	n/a	8.0	30
Roche Palo Alto LLC					Assay Description IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...				J Med Chem 51: 7449-58 (2008) Article DOI: 10.1021/jm800527x BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1027,K691N,Y769C]/[588-1147,K691N,Y769C] (Human immunodeficiency virus type 1)	BDBM27617 (5-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-c]pyridazin...) Show SMILES Fc1c(Cc2n[nH]c3nnccc23)ccc(Br)c1Oc1cc(cc(c1)C#N)C#N Show InChI InChI=1S/C20H10BrFN6O/c21-16-2-1-13(8-17-15-3-4-25-27-20(15)28-26-17)18(22)19(16)29-14-6-11(9-23)5-12(7-14)10-24/h1-7H,8H2,(H,26,27,28)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	3	n/a	n/a	8.0	30
Roche Palo Alto LLC					Assay Description IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...				J Med Chem 51: 7449-58 (2008) Article DOI: 10.1021/jm800527x BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1027] (Human immunodeficiency virus type 1 group M subtyp...)	BDBM27616 (3-chloro-5-(6-chloro-2-fluoro-3-{1H-pyrazolo[3,4-c...) Show SMILES Fc1c(Cc2n[nH]c3nnccc23)ccc(Cl)c1Oc1cc(Cl)cc(c1)C#N Show InChI InChI=1S/C19H10Cl2FN5O/c20-12-5-10(9-23)6-13(8-12)28-18-15(21)2-1-11(17(18)22)7-16-14-3-4-24-26-19(14)27-25-16/h1-6,8H,7H2,(H,25,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1	n/a	n/a	8.0	30
Roche Palo Alto LLC					Assay Description IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...				J Med Chem 51: 7449-58 (2008) Article DOI: 10.1021/jm800527x BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1027,K691N,Y769C]/[588-1147,K691N,Y769C] (Human immunodeficiency virus type 1)	BDBM27618 (3-(2-bromo-4-{1H-pyrazolo[3,4-c]pyridazin-3-ylmeth...) Show SMILES Cc1cc(Oc2ccc(Cc3n[nH]c4nnccc34)cc2Br)cc(c1)C#N Show InChI InChI=1S/C20H14BrN5O/c1-12-6-14(11-22)8-15(7-12)27-19-3-2-13(9-17(19)21)10-18-16-4-5-23-25-20(16)26-24-18/h2-9H,10H2,1H3,(H,24,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem	MMDB PDB Article PubMed	n/a	n/a	n/a	n/a	>100	n/a	n/a	8.0	30
Roche Palo Alto LLC					Assay Description IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...				J Med Chem 51: 7449-58 (2008) Article DOI: 10.1021/jm800527x BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [588-1027] (Human immunodeficiency virus type 1 group M subtyp...)	BDBM27617 (5-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-c]pyridazin...) Show SMILES Fc1c(Cc2n[nH]c3nnccc23)ccc(Br)c1Oc1cc(cc(c1)C#N)C#N Show InChI InChI=1S/C20H10BrFN6O/c21-16-2-1-13(8-17-15-3-4-25-27-20(15)28-26-17)18(22)19(16)29-14-6-11(9-23)5-12(7-14)10-24/h1-7H,8H2,(H,26,27,28)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1	n/a	n/a	8.0	30
Roche Palo Alto LLC					Assay Description IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...				J Med Chem 51: 7449-58 (2008) Article DOI: 10.1021/jm800527x BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1027,K691N,Y769C]/[588-1147,K691N,Y769C] (Human immunodeficiency virus type 1)	BDBM27616 (3-chloro-5-(6-chloro-2-fluoro-3-{1H-pyrazolo[3,4-c...) Show SMILES Fc1c(Cc2n[nH]c3nnccc23)ccc(Cl)c1Oc1cc(Cl)cc(c1)C#N Show InChI InChI=1S/C19H10Cl2FN5O/c20-12-5-10(9-23)6-13(8-12)28-18-15(21)2-1-11(17(18)22)7-16-14-3-4-24-26-19(14)27-25-16/h1-6,8H,7H2,(H,25,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	5	n/a	n/a	8.0	30
Roche Palo Alto LLC					Assay Description IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...				J Med Chem 51: 7449-58 (2008) Article DOI: 10.1021/jm800527x BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1027] (Human immunodeficiency virus type 1 group M subtyp...)	BDBM27618 (3-(2-bromo-4-{1H-pyrazolo[3,4-c]pyridazin-3-ylmeth...) Show SMILES Cc1cc(Oc2ccc(Cc3n[nH]c4nnccc34)cc2Br)cc(c1)C#N Show InChI InChI=1S/C20H14BrN5O/c1-12-6-14(11-22)8-15(7-12)27-19-3-2-13(9-17(19)21)10-18-16-4-5-23-25-20(16)26-24-18/h2-9H,10H2,1H3,(H,24,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem	MMDB Article PubMed	n/a	n/a	n/a	n/a	17	n/a	n/a	8.0	30
Roche Palo Alto LLC					Assay Description IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...				J Med Chem 51: 7449-58 (2008) Article DOI: 10.1021/jm800527x BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
					More data for this Ligand-Target Pair