Compile Data Set for Download or QSAR

Found 192 hits with Last Name = 'hirschfeld' and Initial = 'd'   

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
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50312996 ((R,S)-3-(5-chloro-1-methyl-1H-indol-3-yl)-4-(3-(2,...) Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2cccc(NCC(O)CO)c2)c2cc(Cl)ccc12 |t:4| Show InChI InChI=1S/C22H20ClN3O4/c1-26-10-17(16-8-13(23)5-6-18(16)26)20-19(21(29)25-22(20)30)12-3-2-4-14(7-12)24-9-15(28)11-27/h2-8,10,15,24,27-28H,9,11H2,1H3,(H,25,29,30)	PDB MMDB NCI pathway 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	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counti...				Bioorg Med Chem Lett 20: 1693-6 (2010) Article DOI: 10.1016/j.bmcl.2010.01.038 BindingDB Entry DOI: 10.7270/Q2ZK5HNS
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50313013 (CHEMBL1080901 | CT-98024 | N2-(2-(4-(2,4-dichlorop...) Show SMILES Nc1nc(NCCNc2ncc(-c3ncc[nH]3)c(n2)-c2ccc(Cl)cc2Cl)ccc1[N+]([O-])=O Show InChI InChI=1S/C20H17Cl2N9O2/c21-11-1-2-12(14(22)9-11)17-13(19-25-6-7-26-19)10-28-20(30-17)27-8-5-24-16-4-3-15(31(32)33)18(23)29-16/h1-4,6-7,9-10H,5,8H2,(H,25,26)(H3,23,24,29)(H,27,28,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.560	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counti...				Bioorg Med Chem Lett 20: 1693-6 (2010) Article DOI: 10.1016/j.bmcl.2010.01.038 BindingDB Entry DOI: 10.7270/Q2ZK5HNS
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50312997 (3-(3-(3-hydroxypropylamino)phenyl)-4-(1-methyl-1H-...) Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2cccc(NCCCO)c2)c2ccccc12 |t:4| Show InChI InChI=1S/C22H21N3O3/c1-25-13-17(16-8-2-3-9-18(16)25)20-19(21(27)24-22(20)28)14-6-4-7-15(12-14)23-10-5-11-26/h2-4,6-9,12-13,23,26H,5,10-11H2,1H3,(H,24,27,28)	PDB MMDB NCI pathway 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	1	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counti...				Bioorg Med Chem Lett 20: 1693-6 (2010) Article DOI: 10.1016/j.bmcl.2010.01.038 BindingDB Entry DOI: 10.7270/Q2ZK5HNS
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50312998 ((R,S)-3-(3-(2,3-dihydroxypropyl)phenyl)-4-(5-fluor...) Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2cccc(CC(O)CO)c2)c2cc(F)ccc12 |t:4| Show InChI InChI=1S/C22H19FN2O4/c1-25-10-17(16-9-14(23)5-6-18(16)25)20-19(21(28)24-22(20)29)13-4-2-3-12(7-13)8-15(27)11-26/h2-7,9-10,15,26-27H,8,11H2,1H3,(H,24,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counti...				Bioorg Med Chem Lett 20: 1693-6 (2010) Article DOI: 10.1016/j.bmcl.2010.01.038 BindingDB Entry DOI: 10.7270/Q2ZK5HNS
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM2647 ((Phenylindolyl)maleimide deriv. 69 | 3-(3-aminophe...) Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2cccc(N)c2)c2ccccc12 |t:4| Show InChI InChI=1S/C19H15N3O2/c1-22-10-14(13-7-2-3-8-15(13)22)17-16(18(23)21-19(17)24)11-5-4-6-12(20)9-11/h2-10H,20H2,1H3,(H,21,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counti...				Bioorg Med Chem Lett 20: 1693-6 (2010) Article DOI: 10.1016/j.bmcl.2010.01.038 BindingDB Entry DOI: 10.7270/Q2ZK5HNS
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50313010 (3-(2,4-dimethoxyphenyl)-4-(1-methyl-1H-indol-3-yl)...) Show SMILES COc1ccc(C2=C(C(=O)NC2=O)c2cn(C)c3ccccc23)c(OC)c1 |t:6| Show InChI InChI=1S/C21H18N2O4/c1-23-11-15(13-6-4-5-7-16(13)23)19-18(20(24)22-21(19)25)14-9-8-12(26-2)10-17(14)27-3/h4-11H,1-3H3,(H,22,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.40	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counti...				Bioorg Med Chem Lett 20: 1693-6 (2010) Article DOI: 10.1016/j.bmcl.2010.01.038 BindingDB Entry DOI: 10.7270/Q2ZK5HNS
					More data for this Ligand-Target Pair
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)
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50313000 ((R)-3-(3-(2,3-dihydroxypropyl)phenyl)-4-(1-methyl-...) Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2cccc(C[C@@H](O)CO)c2)c2ccccc12 |r,t:4| Show InChI InChI=1S/C22H20N2O4/c1-24-11-17(16-7-2-3-8-18(16)24)20-19(21(27)23-22(20)28)14-6-4-5-13(9-14)10-15(26)12-25/h2-9,11,15,25-26H,10,12H2,1H3,(H,23,27,28)/t15-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.20	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counti...				Bioorg Med Chem Lett 20: 1693-6 (2010) Article DOI: 10.1016/j.bmcl.2010.01.038 BindingDB Entry DOI: 10.7270/Q2ZK5HNS
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM2651 ((Phenylindolyl)maleimide deriv. 73 | 3-(2-chloroph...) Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2ccccc2Cl)c2ccccc12 |t:4| Show InChI InChI=1S/C19H13ClN2O2/c1-22-10-13(11-6-3-5-9-15(11)22)17-16(18(23)21-19(17)24)12-7-2-4-8-14(12)20/h2-10H,1H3,(H,21,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.60	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counti...				Bioorg Med Chem Lett 20: 1693-6 (2010) Article DOI: 10.1016/j.bmcl.2010.01.038 BindingDB Entry DOI: 10.7270/Q2ZK5HNS
					More data for this Ligand-Target Pair
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)
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50313003 (3-(5-chloro-1-methyl-1H-indol-3-yl)-4-(3-methoxyph...) Show SMILES COc1cccc(c1)C1=C(C(=O)NC1=O)c1cn(C)c2ccc(Cl)cc12 |t:9| Show InChI InChI=1S/C20H15ClN2O3/c1-23-10-15(14-9-12(21)6-7-16(14)23)18-17(19(24)22-20(18)25)11-4-3-5-13(8-11)26-2/h3-10H,1-2H3,(H,22,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.40	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counti...				Bioorg Med Chem Lett 20: 1693-6 (2010) Article DOI: 10.1016/j.bmcl.2010.01.038 BindingDB Entry DOI: 10.7270/Q2ZK5HNS
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50313009 (3-(3,4-dimethoxyphenyl)-4-(1-methyl-1H-indol-3-yl)...) Show SMILES COc1ccc(cc1OC)C1=C(C(=O)NC1=O)c1cn(C)c2ccccc12 |t:11| Show InChI InChI=1S/C21H18N2O4/c1-23-11-14(13-6-4-5-7-15(13)23)19-18(20(24)22-21(19)25)12-8-9-16(26-2)17(10-12)27-3/h4-11H,1-3H3,(H,22,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.60	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counti...				Bioorg Med Chem Lett 20: 1693-6 (2010) Article DOI: 10.1016/j.bmcl.2010.01.038 BindingDB Entry DOI: 10.7270/Q2ZK5HNS
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50313011 (31-(dimethylamino)-5,11,15,25,30-pentaazaheptacycl...) Show SMILES CN(C)c1nc2CCCn3cc(C4=C(C(=O)NC4=O)C4=CN(CCCc1cc2)C1C=CC=CN41)c1ccccc31 |c:32,34,t:12,20| Show InChI InChI=1S/C32H32N6O2/c1-35(2)30-21-9-7-17-37-20-26(38-18-6-5-13-27(37)38)29-28(31(39)34-32(29)40)24-19-36(25-12-4-3-11-23(24)25)16-8-10-22(33-30)15-14-21/h3-6,11-15,18-20,27H,7-10,16-17H2,1-2H3,(H,34,39,40)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counti...				Bioorg Med Chem Lett 20: 1693-6 (2010) Article DOI: 10.1016/j.bmcl.2010.01.038 BindingDB Entry DOI: 10.7270/Q2ZK5HNS
					More data for this Ligand-Target Pair
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] (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)
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50312999 ((S)-3-(3-(2,3-dihydroxypropyl)phenyl)-4-(1-methyl-...) Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2cccc(C[C@H](O)CO)c2)c2ccccc12 |r,t:4| Show InChI InChI=1S/C22H20N2O4/c1-24-11-17(16-7-2-3-8-18(16)24)20-19(21(27)23-22(20)28)14-6-4-5-13(9-14)10-15(26)12-25/h2-9,11,15,25-26H,10,12H2,1H3,(H,23,27,28)/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.20	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counti...				Bioorg Med Chem Lett 20: 1693-6 (2010) Article DOI: 10.1016/j.bmcl.2010.01.038 BindingDB Entry DOI: 10.7270/Q2ZK5HNS
					More data for this Ligand-Target Pair
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
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50313012 (10-(4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihyd...) Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2c3CN(CCn3c3ccccc23)C(N)=S)c2ccccc12 |t:4| Show InChI InChI=1S/C25H21N5O2S/c1-28-12-16(14-6-2-4-8-17(14)28)21-22(24(32)27-23(21)31)20-15-7-3-5-9-18(15)30-11-10-29(25(26)33)13-19(20)30/h2-9,12H,10-11,13H2,1H3,(H2,26,33)(H,27,31,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counti...				Bioorg Med Chem Lett 20: 1693-6 (2010) Article DOI: 10.1016/j.bmcl.2010.01.038 BindingDB Entry DOI: 10.7270/Q2ZK5HNS
					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
Reverse transcriptase protein (Human immunodeficiency virus 1)	BDBM50482300 (CHEMBL1170386) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccc(cc3)S(C)(=O)=O)CC2)ncc1Br)C#N Show InChI InChI=1S/C26H28BrN5O3S/c1-17-12-20(14-28)13-18(2)24(17)35-25-23(27)15-29-26(31-25)30-21-8-10-32(11-9-21)16-19-4-6-22(7-5-19)36(3,33)34/h4-7,12-13,15,21H,8-11,16H2,1-3H3,(H,29,30,31)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay				Bioorg Med Chem Lett 20: 4215-8 (2010) Article DOI: 10.1016/j.bmcl.2010.05.040 BindingDB Entry DOI: 10.7270/Q21Z478K
					More data for this Ligand-Target Pair
Reverse transcriptase protein (Human immunodeficiency virus 1)	BDBM50482304 (CHEMBL1170190) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccccc3)CC2)ncc1Br)C#N Show InChI InChI=1S/C25H26BrN5O/c1-17-12-20(14-27)13-18(2)23(17)32-24-22(26)15-28-25(30-24)29-21-8-10-31(11-9-21)16-19-6-4-3-5-7-19/h3-7,12-13,15,21H,8-11,16H2,1-2H3,(H,28,29,30)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay				Bioorg Med Chem Lett 20: 4215-8 (2010) Article DOI: 10.1016/j.bmcl.2010.05.040 BindingDB Entry DOI: 10.7270/Q21Z478K
					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
Reverse transcriptase protein (Human immunodeficiency virus 1)	BDBM50482308 (CHEMBL1169643) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccc(cc3)C#N)CC2)ncc1Br)C#N Show InChI InChI=1S/C26H25BrN6O/c1-17-11-21(14-29)12-18(2)24(17)34-25-23(27)15-30-26(32-25)31-22-7-9-33(10-8-22)16-20-5-3-19(13-28)4-6-20/h3-6,11-12,15,22H,7-10,16H2,1-2H3,(H,30,31,32)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay				Bioorg Med Chem Lett 20: 4215-8 (2010) Article DOI: 10.1016/j.bmcl.2010.05.040 BindingDB Entry DOI: 10.7270/Q21Z478K
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50482304 (CHEMBL1170190) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccccc3)CC2)ncc1Br)C#N Show InChI InChI=1S/C25H26BrN5O/c1-17-12-20(14-27)13-18(2)23(17)32-24-22(26)15-28-25(30-24)29-21-8-10-31(11-9-21)16-19-6-4-3-5-7-19/h3-7,12-13,15,21H,8-11,16H2,1-2H3,(H,28,29,30)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 reverse transcriptase by SPA heteropolymeric assay				Bioorg Med Chem Lett 20: 4215-8 (2010) Article DOI: 10.1016/j.bmcl.2010.05.040 BindingDB Entry DOI: 10.7270/Q21Z478K
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50282633 ((S)-3-(8-((dimethylamino)methyl)-6,7,8,9-tetrahydr...) Show SMILES CN(C)C[C@H]1CCn2c(C1)c(C1=C(C(=O)NC1=O)c1cn(C)c3ccccc13)c1ccccc21 |t:12| Show InChI InChI=1S/C28H28N4O2/c1-30(2)15-17-12-13-32-22-11-7-5-9-19(22)24(23(32)14-17)26-25(27(33)29-28(26)34)20-16-31(3)21-10-6-4-8-18(20)21/h4-11,16-17H,12-15H2,1-3H3,(H,29,33,34)/t17-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counti...				Bioorg Med Chem Lett 20: 1693-6 (2010) Article DOI: 10.1016/j.bmcl.2010.01.038 BindingDB Entry DOI: 10.7270/Q2ZK5HNS
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50482308 (CHEMBL1169643) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccc(cc3)C#N)CC2)ncc1Br)C#N Show InChI InChI=1S/C26H25BrN6O/c1-17-11-21(14-29)12-18(2)24(17)34-25-23(27)15-30-26(32-25)31-22-7-9-33(10-8-22)16-20-5-3-19(13-28)4-6-20/h3-6,11-12,15,22H,7-10,16H2,1-2H3,(H,30,31,32)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 reverse transcriptase by SPA heteropolymeric assay				Bioorg Med Chem Lett 20: 4215-8 (2010) Article DOI: 10.1016/j.bmcl.2010.05.040 BindingDB Entry DOI: 10.7270/Q21Z478K
					More data for this Ligand-Target Pair
Reverse transcriptase protein (Human immunodeficiency virus 1)	BDBM50482298 (CHEMBL1171403) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccc(cc3Cl)S(N)(=O)=O)CC2)ncc1Br)C#N Show InChI InChI=1S/C25H26BrClN6O3S/c1-15-9-17(12-28)10-16(2)23(15)36-24-21(26)13-30-25(32-24)31-19-5-7-33(8-6-19)14-18-3-4-20(11-22(18)27)37(29,34)35/h3-4,9-11,13,19H,5-8,14H2,1-2H3,(H2,29,34,35)(H,30,31,32)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay				Bioorg Med Chem Lett 20: 4215-8 (2010) Article DOI: 10.1016/j.bmcl.2010.05.040 BindingDB Entry DOI: 10.7270/Q21Z478K
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50482299 (CHEMBL1170387) Show SMILES Cc1cc(cc(C)c1Oc1ccnc(NC2CCN(Cc3ccc(cc3Cl)S(C)(=O)=O)CC2)n1)C#N Show InChI InChI=1S/C26H28ClN5O3S/c1-17-12-19(15-28)13-18(2)25(17)35-24-6-9-29-26(31-24)30-21-7-10-32(11-8-21)16-20-4-5-22(14-23(20)27)36(3,33)34/h4-6,9,12-14,21H,7-8,10-11,16H2,1-3H3,(H,29,30,31)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 reverse transcriptase by SPA heteropolymeric assay				Bioorg Med Chem Lett 20: 4215-8 (2010) Article DOI: 10.1016/j.bmcl.2010.05.040 BindingDB Entry DOI: 10.7270/Q21Z478K
					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
Protein kinase C alpha type (Homo sapiens (Human))	BDBM50282633 ((S)-3-(8-((dimethylamino)methyl)-6,7,8,9-tetrahydr...) Show SMILES CN(C)C[C@H]1CCn2c(C1)c(C1=C(C(=O)NC1=O)c1cn(C)c3ccccc13)c1ccccc21 |t:12| Show InChI InChI=1S/C28H28N4O2/c1-30(2)15-17-12-13-32-22-11-7-5-9-19(22)24(23(32)14-17)26-25(27(33)29-28(26)34)20-16-31(3)21-10-6-4-8-18(20)21/h4-11,16-17H,12-15H2,1-3H3,(H,29,33,34)/t17-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto Curated by ChEMBL					Assay Description Inhibition of PKCalpha				Bioorg Med Chem Lett 20: 1693-6 (2010) Article DOI: 10.1016/j.bmcl.2010.01.038 BindingDB Entry DOI: 10.7270/Q2ZK5HNS
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50313008 (3-(2,5-dimethoxyphenyl)-4-(1-methyl-1H-indol-3-yl)...) Show SMILES COc1ccc(OC)c(c1)C1=C(C(=O)NC1=O)c1cn(C)c2ccccc12 |t:11| Show InChI InChI=1S/C21H18N2O4/c1-23-11-15(13-6-4-5-7-16(13)23)19-18(20(24)22-21(19)25)14-10-12(26-2)8-9-17(14)27-3/h4-11H,1-3H3,(H,22,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counti...				Bioorg Med Chem Lett 20: 1693-6 (2010) Article DOI: 10.1016/j.bmcl.2010.01.038 BindingDB Entry DOI: 10.7270/Q2ZK5HNS
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM2604 ((Arylindolyl)maleimide deriv. 26 | 3-(1-methyl-1H-...) Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2cccs2)c2ccccc12 |t:4| Show InChI InChI=1S/C17H12N2O2S/c1-19-9-11(10-5-2-3-6-12(10)19)14-15(13-7-4-8-22-13)17(21)18-16(14)20/h2-9H,1H3,(H,18,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counti...				Bioorg Med Chem Lett 20: 1693-6 (2010) Article DOI: 10.1016/j.bmcl.2010.01.038 BindingDB Entry DOI: 10.7270/Q2ZK5HNS
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50482301 (CHEMBL1170591) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3cccc(c3)C#N)CC2)ncc1Br)C#N Show InChI InChI=1S/C26H25BrN6O/c1-17-10-21(14-29)11-18(2)24(17)34-25-23(27)15-30-26(32-25)31-22-6-8-33(9-7-22)16-20-5-3-4-19(12-20)13-28/h3-5,10-12,15,22H,6-9,16H2,1-2H3,(H,30,31,32)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 reverse transcriptase by SPA heteropolymeric assay				Bioorg Med Chem Lett 20: 4215-8 (2010) Article DOI: 10.1016/j.bmcl.2010.05.040 BindingDB Entry DOI: 10.7270/Q21Z478K
					More data for this Ligand-Target Pair
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)
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)
Reverse transcriptase protein (Human immunodeficiency virus 1)	BDBM50482310 (CHEMBL1170006) Show SMILES Cc1cc(cc(C)c1Oc1ccnc(NC2CCN(Cc3ccc(cc3Cl)S(N)(=O)=O)CC2)n1)C#N Show InChI InChI=1S/C25H27ClN6O3S/c1-16-11-18(14-27)12-17(2)24(16)35-23-5-8-29-25(31-23)30-20-6-9-32(10-7-20)15-19-3-4-21(13-22(19)26)36(28,33)34/h3-5,8,11-13,20H,6-7,9-10,15H2,1-2H3,(H2,28,33,34)(H,29,30,31)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay				Bioorg Med Chem Lett 20: 4215-8 (2010) Article DOI: 10.1016/j.bmcl.2010.05.040 BindingDB Entry DOI: 10.7270/Q21Z478K
					More data for this Ligand-Target Pair
Reverse transcriptase protein (Human immunodeficiency virus 1)	BDBM50482301 (CHEMBL1170591) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3cccc(c3)C#N)CC2)ncc1Br)C#N Show InChI InChI=1S/C26H25BrN6O/c1-17-10-21(14-29)11-18(2)24(17)34-25-23(27)15-30-26(32-25)31-22-6-8-33(9-7-22)16-20-5-3-4-19(12-20)13-28/h3-5,10-12,15,22H,6-9,16H2,1-2H3,(H,30,31,32)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay				Bioorg Med Chem Lett 20: 4215-8 (2010) Article DOI: 10.1016/j.bmcl.2010.05.040 BindingDB Entry DOI: 10.7270/Q21Z478K
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50482300 (CHEMBL1170386) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccc(cc3)S(C)(=O)=O)CC2)ncc1Br)C#N Show InChI InChI=1S/C26H28BrN5O3S/c1-17-12-20(14-28)13-18(2)24(17)35-25-23(27)15-29-26(31-25)30-21-8-10-32(11-9-21)16-19-4-6-22(7-5-19)36(3,33)34/h4-7,12-13,15,21H,8-11,16H2,1-3H3,(H,29,30,31)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 reverse transcriptase by SPA heteropolymeric assay				Bioorg Med Chem Lett 20: 4215-8 (2010) Article DOI: 10.1016/j.bmcl.2010.05.040 BindingDB Entry DOI: 10.7270/Q21Z478K
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50482300 (CHEMBL1170386) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccc(cc3)S(C)(=O)=O)CC2)ncc1Br)C#N Show InChI InChI=1S/C26H28BrN5O3S/c1-17-12-20(14-28)13-18(2)24(17)35-25-23(27)15-29-26(31-25)30-21-8-10-32(11-9-21)16-19-4-6-22(7-5-19)36(3,33)34/h4-7,12-13,15,21H,8-11,16H2,1-3H3,(H,29,30,31)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase Y188L mutant by SPA heteropolymeric assay				Bioorg Med Chem Lett 20: 4215-8 (2010) Article DOI: 10.1016/j.bmcl.2010.05.040 BindingDB Entry DOI: 10.7270/Q21Z478K
					More data for this Ligand-Target Pair
Reverse transcriptase protein (Human immunodeficiency virus 1)	BDBM50482313 (CHEMBL1170005) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccc(cc3Cl)S(C)(=O)=O)CC2)ncc1Br)C#N Show InChI InChI=1S/C26H27BrClN5O3S/c1-16-10-18(13-29)11-17(2)24(16)36-25-22(27)14-30-26(32-25)31-20-6-8-33(9-7-20)15-19-4-5-21(12-23(19)28)37(3,34)35/h4-5,10-12,14,20H,6-9,15H2,1-3H3,(H,30,31,32)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay				Bioorg Med Chem Lett 20: 4215-8 (2010) Article DOI: 10.1016/j.bmcl.2010.05.040 BindingDB Entry DOI: 10.7270/Q21Z478K
					More data for this Ligand-Target Pair
Reverse transcriptase protein (Human immunodeficiency virus 1)	BDBM50482306 (CHEMBL1172334) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccc(cc3Cl)C(O)=O)CC2)ncc1Br)C#N Show InChI InChI=1S/C26H25BrClN5O3/c1-15-9-17(12-29)10-16(2)23(15)36-24-21(27)13-30-26(32-24)31-20-5-7-33(8-6-20)14-19-4-3-18(25(34)35)11-22(19)28/h3-4,9-11,13,20H,5-8,14H2,1-2H3,(H,34,35)(H,30,31,32)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay				Bioorg Med Chem Lett 20: 4215-8 (2010) Article DOI: 10.1016/j.bmcl.2010.05.040 BindingDB Entry DOI: 10.7270/Q21Z478K
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50482302 (CHEMBL1170378) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccccc3C#N)CC2)ncc1Br)C#N Show InChI InChI=1S/C26H25BrN6O/c1-17-11-19(13-28)12-18(2)24(17)34-25-23(27)15-30-26(32-25)31-22-7-9-33(10-8-22)16-21-6-4-3-5-20(21)14-29/h3-6,11-12,15,22H,7-10,16H2,1-2H3,(H,30,31,32)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 reverse transcriptase by SPA heteropolymeric assay				Bioorg Med Chem Lett 20: 4215-8 (2010) Article DOI: 10.1016/j.bmcl.2010.05.040 BindingDB Entry DOI: 10.7270/Q21Z478K
					More data for this Ligand-Target Pair
Reverse transcriptase protein (Human immunodeficiency virus 1)	BDBM50482299 (CHEMBL1170387) Show SMILES Cc1cc(cc(C)c1Oc1ccnc(NC2CCN(Cc3ccc(cc3Cl)S(C)(=O)=O)CC2)n1)C#N Show InChI InChI=1S/C26H28ClN5O3S/c1-17-12-19(15-28)13-18(2)25(17)35-24-6-9-29-26(31-24)30-21-7-10-32(11-8-21)16-20-4-5-22(14-23(20)27)36(3,33)34/h4-6,9,12-14,21H,7-8,10-11,16H2,1-3H3,(H,29,30,31)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay				Bioorg Med Chem Lett 20: 4215-8 (2010) Article DOI: 10.1016/j.bmcl.2010.05.040 BindingDB Entry DOI: 10.7270/Q21Z478K
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50313004 (3-(6-fluoro-1-methyl-1H-indol-3-yl)-4-(3-methoxyph...) Show SMILES COc1cccc(c1)C1=C(C(=O)NC1=O)c1cn(C)c2cc(F)ccc12 |t:9| Show InChI InChI=1S/C20H15FN2O3/c1-23-10-15(14-7-6-12(21)9-16(14)23)18-17(19(24)22-20(18)25)11-4-3-5-13(8-11)26-2/h3-10H,1-2H3,(H,22,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counti...				Bioorg Med Chem Lett 20: 1693-6 (2010) Article DOI: 10.1016/j.bmcl.2010.01.038 BindingDB Entry DOI: 10.7270/Q2ZK5HNS
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50482306 (CHEMBL1172334) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccc(cc3Cl)C(O)=O)CC2)ncc1Br)C#N Show InChI InChI=1S/C26H25BrClN5O3/c1-15-9-17(12-29)10-16(2)23(15)36-24-21(27)13-30-26(32-24)31-20-5-7-33(8-6-20)14-19-4-3-18(25(34)35)11-22(19)28/h3-4,9-11,13,20H,5-8,14H2,1-2H3,(H,34,35)(H,30,31,32)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 reverse transcriptase by SPA heteropolymeric assay				Bioorg Med Chem Lett 20: 4215-8 (2010) Article DOI: 10.1016/j.bmcl.2010.05.040 BindingDB Entry DOI: 10.7270/Q21Z478K
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50482307 (CHEMBL1169811) Show SMILES Cc1cc(cc(C)c1Oc1ccnc(NC2CCN(Cc3ccc(cc3)S(C)(=O)=O)CC2)n1)C#N Show InChI InChI=1S/C26H29N5O3S/c1-18-14-21(16-27)15-19(2)25(18)34-24-8-11-28-26(30-24)29-22-9-12-31(13-10-22)17-20-4-6-23(7-5-20)35(3,32)33/h4-8,11,14-15,22H,9-10,12-13,17H2,1-3H3,(H,28,29,30)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 reverse transcriptase by SPA heteropolymeric assay				Bioorg Med Chem Lett 20: 4215-8 (2010) Article DOI: 10.1016/j.bmcl.2010.05.040 BindingDB Entry DOI: 10.7270/Q21Z478K
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50313002 (3-(1,6-dimethyl-1H-indol-3-yl)-4-(3-methoxyphenyl)...) Show SMILES COc1cccc(c1)C1=C(C(=O)NC1=O)c1cn(C)c2cc(C)ccc12 |t:9| Show InChI InChI=1S/C21H18N2O3/c1-12-7-8-15-16(11-23(2)17(15)9-12)19-18(20(24)22-21(19)25)13-5-4-6-14(10-13)26-3/h4-11H,1-3H3,(H,22,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	35	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto Curated by ChEMBL					Assay Description Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counti...				Bioorg Med Chem Lett 20: 1693-6 (2010) Article DOI: 10.1016/j.bmcl.2010.01.038 BindingDB Entry DOI: 10.7270/Q2ZK5HNS
					More data for this Ligand-Target Pair

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