Compile Data Set for Download or QSAR

Found 20 hits with Last Name = 'seal' and Initial = 'jw'   

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
Integrase (Human immunodeficiency virus 1)	BDBM50021589 (CHEMBL3290944) Show SMILES On1c2ncccc2c(Nc2ccc(cc2)N2CCOCC2)nc1=O Show InChI InChI=1S/C17H17N5O3/c23-17-20-15(14-2-1-7-18-16(14)22(17)24)19-12-3-5-13(6-4-12)21-8-10-25-11-9-21/h1-7,24H,8-11H2,(H,19,20,23)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research& Development Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 integrase bound with donor DNA-SPA beads using [3H] target DNA as substrate assessed as strand transfer activity prein...				Eur J Med Chem 83: 609-16 (2014) Article DOI: 10.1016/j.ejmech.2014.06.061 BindingDB Entry DOI: 10.7270/Q2MG7R34
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50021586 (CHEMBL3290941) Show SMILES On1c2ncccc2c(NCc2ccc(cc2)-c2ccccc2)nc1=O Show InChI InChI=1S/C20H16N4O2/c25-20-23-18(17-7-4-12-21-19(17)24(20)26)22-13-14-8-10-16(11-9-14)15-5-2-1-3-6-15/h1-12,26H,13H2,(H,22,23,25)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	630	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research& Development Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 integrase bound with donor DNA-SPA beads using [3H] target DNA as substrate assessed as strand transfer activity prein...				Eur J Med Chem 83: 609-16 (2014) Article DOI: 10.1016/j.ejmech.2014.06.061 BindingDB Entry DOI: 10.7270/Q2MG7R34
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50021585 (CHEMBL3290940) Show SMILES On1c2ncccc2c(Nc2ccc(cc2)-c2ccccc2)nc1=O Show InChI InChI=1S/C19H14N4O2/c24-19-22-17(16-7-4-12-20-18(16)23(19)25)21-15-10-8-14(9-11-15)13-5-2-1-3-6-13/h1-12,25H,(H,21,22,24)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	790	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research& Development Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 integrase bound with donor DNA-SPA beads using [3H] target DNA as substrate assessed as strand transfer activity prein...				Eur J Med Chem 83: 609-16 (2014) Article DOI: 10.1016/j.ejmech.2014.06.061 BindingDB Entry DOI: 10.7270/Q2MG7R34
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50021588 (CHEMBL3290943) Show SMILES On1c2ncccc2c(NCc2ccc(cc2)-c2ccncc2)nc1=O Show InChI InChI=1S/C19H15N5O2/c25-19-23-17(16-2-1-9-21-18(16)24(19)26)22-12-13-3-5-14(6-4-13)15-7-10-20-11-8-15/h1-11,26H,12H2,(H,22,23,25)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.26E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research& Development Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 integrase bound with donor DNA-SPA beads using [3H] target DNA as substrate assessed as strand transfer activity prein...				Eur J Med Chem 83: 609-16 (2014) Article DOI: 10.1016/j.ejmech.2014.06.061 BindingDB Entry DOI: 10.7270/Q2MG7R34
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50021591 (CHEMBL3290946) Show SMILES On1c2ncccc2c(Nc2ccc(CN3CCOCC3)cc2)nc1=O Show InChI InChI=1S/C18H19N5O3/c24-18-21-16(15-2-1-7-19-17(15)23(18)25)20-14-5-3-13(4-6-14)12-22-8-10-26-11-9-22/h1-7,25H,8-12H2,(H,20,21,24)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research& Development Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 integrase bound with donor DNA-SPA beads using [3H] target DNA as substrate assessed as strand transfer activity prein...				Eur J Med Chem 83: 609-16 (2014) Article DOI: 10.1016/j.ejmech.2014.06.061 BindingDB Entry DOI: 10.7270/Q2MG7R34
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50021590 (CHEMBL3290945) Show SMILES On1c2ncccc2c(NCc2ccc(cc2)N2CCOCC2)nc1=O Show InChI InChI=1S/C18H19N5O3/c24-18-21-16(15-2-1-7-19-17(15)23(18)25)20-12-13-3-5-14(6-4-13)22-8-10-26-11-9-22/h1-7,25H,8-12H2,(H,20,21,24)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.58E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research& Development Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 integrase bound with donor DNA-SPA beads using [3H] target DNA as substrate assessed as strand transfer activity prein...				Eur J Med Chem 83: 609-16 (2014) Article DOI: 10.1016/j.ejmech.2014.06.061 BindingDB Entry DOI: 10.7270/Q2MG7R34
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50021592 (CHEMBL3290947) Show SMILES On1c2ncccc2c(NCc2cccc(c2)N2CCOCC2)nc1=O Show InChI InChI=1S/C18H19N5O3/c24-18-21-16(15-5-2-6-19-17(15)23(18)25)20-12-13-3-1-4-14(11-13)22-7-9-26-10-8-22/h1-6,11,25H,7-10,12H2,(H,20,21,24)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.99E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research& Development Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 integrase bound with donor DNA-SPA beads using [3H] target DNA as substrate assessed as strand transfer activity prein...				Eur J Med Chem 83: 609-16 (2014) Article DOI: 10.1016/j.ejmech.2014.06.061 BindingDB Entry DOI: 10.7270/Q2MG7R34
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50021587 (CHEMBL3290942) Show SMILES On1c2ncccc2c(Nc2ccc(cc2)-c2ccncc2)nc1=O Show InChI InChI=1S/C18H13N5O2/c24-18-22-16(15-2-1-9-20-17(15)23(18)25)21-14-5-3-12(4-6-14)13-7-10-19-11-8-13/h1-11,25H,(H,21,22,24)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.99E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research& Development Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 integrase bound with donor DNA-SPA beads using [3H] target DNA as substrate assessed as strand transfer activity prein...				Eur J Med Chem 83: 609-16 (2014) Article DOI: 10.1016/j.ejmech.2014.06.061 BindingDB Entry DOI: 10.7270/Q2MG7R34
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50021582 (CHEMBL3286442) Show SMILES On1c2ncccc2c(NCc2ccc(F)cc2)nc1=O Show InChI InChI=1S/C14H11FN4O2/c15-10-5-3-9(4-6-10)8-17-12-11-2-1-7-16-13(11)19(21)14(20)18-12/h1-7,21H,8H2,(H,17,18,20)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.16E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research& Development Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 integrase bound with donor DNA-SPA beads using [3H] target DNA as substrate assessed as strand transfer activity prein...				Eur J Med Chem 83: 609-16 (2014) Article DOI: 10.1016/j.ejmech.2014.06.061 BindingDB Entry DOI: 10.7270/Q2MG7R34
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50021584 (CHEMBL3290939) Show SMILES On1c2ncccc2c(NCC2CC2)nc1=O Show InChI InChI=1S/C11H12N4O2/c16-11-14-9(13-6-7-3-4-7)8-2-1-5-12-10(8)15(11)17/h1-2,5,7,17H,3-4,6H2,(H,13,14,16)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research& Development Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 integrase bound with donor DNA-SPA beads using [3H] target DNA as substrate assessed as strand transfer activity prein...				Eur J Med Chem 83: 609-16 (2014) Article DOI: 10.1016/j.ejmech.2014.06.061 BindingDB Entry DOI: 10.7270/Q2MG7R34
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50021583 (CHEMBL3290938) Show SMILES On1c2ncccc2c(nc1=O)N1CCC(F)(F)CC1 Show InChI InChI=1S/C12H12F2N4O2/c13-12(14)3-6-17(7-4-12)10-8-2-1-5-15-9(8)18(20)11(19)16-10/h1-2,5,20H,3-4,6-7H2	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	7.94E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research& Development Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 integrase bound with donor DNA-SPA beads using [3H] target DNA as substrate assessed as strand transfer activity prein...				Eur J Med Chem 83: 609-16 (2014) Article DOI: 10.1016/j.ejmech.2014.06.061 BindingDB Entry DOI: 10.7270/Q2MG7R34
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50021581 (CHEMBL414850 | L-870810) Show SMILES O\C(=N/Cc1ccc(F)cc1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O Show InChI InChI=1S/C20H19FN4O4S/c21-14-7-5-13(6-8-14)12-23-20(27)17-18(26)16-15(4-3-9-22-16)19(24-17)25-10-1-2-11-30(25,28)29/h3-9,26H,1-2,10-12H2,(H,23,27)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research& Development Curated by ChEMBL					Assay Description Inhibition of HIV1 integrase bound with donor DNA-SPA beads using 3'-end fluorescein isothiocyanate labeled target DNA as substrate assessed as stran...				Eur J Med Chem 83: 609-16 (2014) Article DOI: 10.1016/j.ejmech.2014.06.061 BindingDB Entry DOI: 10.7270/Q2MG7R34
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50021580 (CHEMBL3290937) Show SMILES OC(=O)c1ncc2cccnc2c1O Show InChI InChI=1S/C9H6N2O3/c12-8-6-5(2-1-3-10-6)4-11-7(8)9(13)14/h1-4,12H,(H,13,14)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research& Development Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 N-terminal His6-tagged integrase expressed in Escherichia coli using 32P-labeled preprocessed HIV-1 U5 DNA as substrat...				Eur J Med Chem 83: 609-16 (2014) Article DOI: 10.1016/j.ejmech.2014.06.061 BindingDB Entry DOI: 10.7270/Q2MG7R34
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50021593 (CHEMBL3290948) Show SMILES On1c2ncccc2c(NCc2cccc(CN3CCOCC3)c2)nc1=O Show InChI InChI=1S/C19H21N5O3/c25-19-22-17(16-5-2-6-20-18(16)24(19)26)21-12-14-3-1-4-15(11-14)13-23-7-9-27-10-8-23/h1-6,11,26H,7-10,12-13H2,(H,21,22,25)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.59E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research& Development Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 integrase bound with donor DNA-SPA beads using [3H] target DNA as substrate assessed as strand transfer activity prein...				Eur J Med Chem 83: 609-16 (2014) Article DOI: 10.1016/j.ejmech.2014.06.061 BindingDB Entry DOI: 10.7270/Q2MG7R34
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50448448 (CHEMBL3125655) Show SMILES O[C@H]1[C@H]2C[C@H]2C[C@@H]1N1CCN(CC1=O)C(=O)c1nn2c(cc(cc2c1Cl)C1CC1)C(F)(F)F |r| Show InChI InChI=1S/C22H22ClF3N4O3/c23-18-14-6-11(10-1-2-10)8-16(22(24,25)26)30(14)27-19(18)21(33)28-3-4-29(17(31)9-28)15-7-12-5-13(12)20(15)32/h6,8,10,12-13,15,20,32H,1-5,7,9H2/t12-,13-,15-,20-/m0/s1	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	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research and Development Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in human liver microsomes after 10 mins by LC/MS/MS analysis				J Med Chem 57: 2107-20 (2014) Article DOI: 10.1021/jm400125h BindingDB Entry DOI: 10.7270/Q24T6KW3
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50021579 (CHEMBL3290936) Show SMILES Oc1c(ncc2cccnc12)C(=O)NCc1ccc(Cl)cc1 Show InChI InChI=1S/C16H12ClN3O2/c17-12-5-3-10(4-6-12)8-20-16(22)14-15(21)13-11(9-19-14)2-1-7-18-13/h1-7,9,21H,8H2,(H,20,22)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research& Development Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 N-terminal His6-tagged integrase expressed in Escherichia coli using 32P-labeled preprocessed HIV-1 U5 DNA as substrat...				Eur J Med Chem 83: 609-16 (2014) Article DOI: 10.1016/j.ejmech.2014.06.061 BindingDB Entry DOI: 10.7270/Q2MG7R34
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50448448 (CHEMBL3125655) Show SMILES O[C@H]1[C@H]2C[C@H]2C[C@@H]1N1CCN(CC1=O)C(=O)c1nn2c(cc(cc2c1Cl)C1CC1)C(F)(F)F |r| Show InChI InChI=1S/C22H22ClF3N4O3/c23-18-14-6-11(10-1-2-10)8-16(22(24,25)26)30(14)27-19(18)21(33)28-3-4-29(17(31)9-28)15-7-12-5-13(12)20(15)32/h6,8,10,12-13,15,20,32H,1-5,7,9H2/t12-,13-,15-,20-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research and Development Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes after 10 mins by LC/MS/MS analysis				J Med Chem 57: 2107-20 (2014) Article DOI: 10.1021/jm400125h BindingDB Entry DOI: 10.7270/Q24T6KW3
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50448448 (CHEMBL3125655) Show SMILES O[C@H]1[C@H]2C[C@H]2C[C@@H]1N1CCN(CC1=O)C(=O)c1nn2c(cc(cc2c1Cl)C1CC1)C(F)(F)F |r| Show InChI InChI=1S/C22H22ClF3N4O3/c23-18-14-6-11(10-1-2-10)8-16(22(24,25)26)30(14)27-19(18)21(33)28-3-4-29(17(31)9-28)15-7-12-5-13(12)20(15)32/h6,8,10,12-13,15,20,32H,1-5,7,9H2/t12-,13-,15-,20-/m0/s1	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	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research and Development Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes after 10 mins by LC/MS/MS analysis				J Med Chem 57: 2107-20 (2014) Article DOI: 10.1021/jm400125h BindingDB Entry DOI: 10.7270/Q24T6KW3
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50448448 (CHEMBL3125655) Show SMILES O[C@H]1[C@H]2C[C@H]2C[C@@H]1N1CCN(CC1=O)C(=O)c1nn2c(cc(cc2c1Cl)C1CC1)C(F)(F)F |r| Show InChI InChI=1S/C22H22ClF3N4O3/c23-18-14-6-11(10-1-2-10)8-16(22(24,25)26)30(14)27-19(18)21(33)28-3-4-29(17(31)9-28)15-7-12-5-13(12)20(15)32/h6,8,10,12-13,15,20,32H,1-5,7,9H2/t12-,13-,15-,20-/m0/s1	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	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research and Development Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes after 10 mins by LC/MS/MS analysis				J Med Chem 57: 2107-20 (2014) Article DOI: 10.1021/jm400125h BindingDB Entry DOI: 10.7270/Q24T6KW3
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM33410 (CHEMBL16755 | N-hydroxyisoquinolinedione, 2) Show SMILES ON1C(=O)Cc2ccccc2C1=O Show InChI InChI=1S/C9H7NO3/c11-8-5-6-3-1-2-4-7(6)9(12)10(8)13/h1-4,13H,5H2	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>5.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research& Development Curated by ChEMBL					Assay Description Inhibition of HIV1 integrase strand transfer activity				Eur J Med Chem 83: 609-16 (2014) Article DOI: 10.1016/j.ejmech.2014.06.061 BindingDB Entry DOI: 10.7270/Q2MG7R34
					More data for this Ligand-Target Pair