Compile Data Set for Download or QSAR

Found 311 hits with Last Name = 'schmitt' and Initial = 'ac'   

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
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50511450 (CHEMBL4436749) Show SMILES CC(=O)Nc1cc2NCCCc2c(n1)-c1cccc(C)c1C Show InChI InChI=1S/C18H21N3O/c1-11-6-4-7-14(12(11)2)18-15-8-5-9-19-16(15)10-17(21-18)20-13(3)22/h4,6-7,10,19H,5,8-9H2,1-3H3,(H,20,21,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	0.00200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. Curated by ChEMBL					Assay Description Reversible inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for...				ACS Med Chem Lett 11: 358-364 (2020) Article DOI: 10.1021/acsmedchemlett.9b00420 BindingDB Entry DOI: 10.7270/Q2PV6PPZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50511450 (CHEMBL4436749) Show SMILES CC(=O)Nc1cc2NCCCc2c(n1)-c1cccc(C)c1C Show InChI InChI=1S/C18H21N3O/c1-11-6-4-7-14(12(11)2)18-15-8-5-9-19-16(15)10-17(21-18)20-13(3)22/h4,6-7,10,19H,5,8-9H2,1-3H3,(H,20,21,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	0.00200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. Curated by ChEMBL					Assay Description Reversible inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for...				ACS Med Chem Lett 11: 358-364 (2020) Article DOI: 10.1021/acsmedchemlett.9b00420 BindingDB Entry DOI: 10.7270/Q2PV6PPZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Genome polyprotein (Hepatitis C virus)	BDBM50125472 (4-[2-carboxy-1-methylcarboxamido-(1S)-ethylcarboxa...) Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC=C)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1 Show InChI InChI=1S/C40H63BN6O12/c1-10-12-29(41-58-28-18-23-17-27(39(23,7)8)40(28,9)59-41)44-36(55)26-13-11-16-47(26)38(57)33(21(4)5)46-37(56)32(20(2)3)45-34(53)24(14-15-30(49)50)43-35(54)25(19-31(51)52)42-22(6)48/h10,20-21,23-29,32-33H,1,11-19H2,2-9H3,(H,42,48)(H,43,54)(H,44,55)(H,45,53)(H,46,56)(H,49,50)(H,51,52)/t23?,24-,25-,26-,27?,28?,29-,32-,33-,40+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibitory concentration of the compound against HCV NS3 protease was determined				Bioorg Med Chem Lett 13: 1157-60 (2003) BindingDB Entry DOI: 10.7270/Q20R9NSS
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50511450 (CHEMBL4436749) Show SMILES CC(=O)Nc1cc2NCCCc2c(n1)-c1cccc(C)c1C Show InChI InChI=1S/C18H21N3O/c1-11-6-4-7-14(12(11)2)18-15-8-5-9-19-16(15)10-17(21-18)20-13(3)22/h4,6-7,10,19H,5,8-9H2,1-3H3,(H,20,21,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	0.0430	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins fo...				ACS Med Chem Lett 11: 358-364 (2020) Article DOI: 10.1021/acsmedchemlett.9b00420 BindingDB Entry DOI: 10.7270/Q2PV6PPZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50511453 (CHEMBL4451394) Show SMILES Cc1cccc(c1C)-c1nc(NC(=O)C2CCC2)cc2NCCCc12 Show InChI InChI=1S/C21H25N3O/c1-13-6-3-9-16(14(13)2)20-17-10-5-11-22-18(17)12-19(23-20)24-21(25)15-7-4-8-15/h3,6,9,12,15,22H,4-5,7-8,10-11H2,1-2H3,(H,23,24,25)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<0.0500	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins fo...				ACS Med Chem Lett 11: 358-364 (2020) Article DOI: 10.1021/acsmedchemlett.9b00420 BindingDB Entry DOI: 10.7270/Q2PV6PPZ
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50511431 (CHEMBL4468099) Show SMILES CNC(=O)Nc1cc2NCCCc2c(n1)-c1cccc(C)c1C Show InChI InChI=1S/C18H22N4O/c1-11-6-4-7-13(12(11)2)17-14-8-5-9-20-15(14)10-16(21-17)22-18(23)19-3/h4,6-7,10,20H,5,8-9H2,1-3H3,(H2,19,21,22,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<0.0500	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins fo...				ACS Med Chem Lett 11: 358-364 (2020) Article DOI: 10.1021/acsmedchemlett.9b00420 BindingDB Entry DOI: 10.7270/Q2PV6PPZ
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50511430 (CHEMBL4455353) Show SMILES Cc1cccc(c1C)-c1nc(NC(N)=O)cc2NCCCc12 Show InChI InChI=1S/C17H20N4O/c1-10-5-3-6-12(11(10)2)16-13-7-4-8-19-14(13)9-15(20-16)21-17(18)22/h3,5-6,9,19H,4,7-8H2,1-2H3,(H3,18,20,21,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<0.0500	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins fo...				ACS Med Chem Lett 11: 358-364 (2020) Article DOI: 10.1021/acsmedchemlett.9b00420 BindingDB Entry DOI: 10.7270/Q2PV6PPZ
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50511452 (CHEMBL4570266) Show SMILES Cc1cccc(c1C)-c1nc(NC(=O)C2CC2)cc2NCCCc12 Show InChI InChI=1S/C20H23N3O/c1-12-5-3-6-15(13(12)2)19-16-7-4-10-21-17(16)11-18(22-19)23-20(24)14-8-9-14/h3,5-6,11,14,21H,4,7-10H2,1-2H3,(H,22,23,24)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins fo...				ACS Med Chem Lett 11: 358-364 (2020) Article DOI: 10.1021/acsmedchemlett.9b00420 BindingDB Entry DOI: 10.7270/Q2PV6PPZ
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50511454 (CHEMBL4460228) Show SMILES Cc1cccc(c1C)-c1nc(NC(=O)C(F)F)cc2NCCCc12 Show InChI InChI=1S/C18H19F2N3O/c1-10-5-3-6-12(11(10)2)16-13-7-4-8-21-14(13)9-15(22-16)23-18(24)17(19)20/h3,5-6,9,17,21H,4,7-8H2,1-2H3,(H,22,23,24)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.110	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins fo...				ACS Med Chem Lett 11: 358-364 (2020) Article DOI: 10.1021/acsmedchemlett.9b00420 BindingDB Entry DOI: 10.7270/Q2PV6PPZ
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50511432 (CHEMBL4435945) Show SMILES COC(=O)Nc1cc2NCCCc2c(n1)-c1cccc(C)c1C Show InChI InChI=1S/C18H21N3O2/c1-11-6-4-7-13(12(11)2)17-14-8-5-9-19-15(14)10-16(20-17)21-18(22)23-3/h4,6-7,10,19H,5,8-9H2,1-3H3,(H,20,21,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.150	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins fo...				ACS Med Chem Lett 11: 358-364 (2020) Article DOI: 10.1021/acsmedchemlett.9b00420 BindingDB Entry DOI: 10.7270/Q2PV6PPZ
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50511466 (CHEMBL4529335) Show SMILES CCC(=O)Nc1cc2NCCCc2c(n1)-c1cccc(C)c1C Show InChI InChI=1S/C19H23N3O/c1-4-18(23)21-17-11-16-15(9-6-10-20-16)19(22-17)14-8-5-7-12(2)13(14)3/h5,7-8,11,20H,4,6,9-10H2,1-3H3,(H,21,22,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.170	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins fo...				ACS Med Chem Lett 11: 358-364 (2020) Article DOI: 10.1021/acsmedchemlett.9b00420 BindingDB Entry DOI: 10.7270/Q2PV6PPZ
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50152144 (CHEMBL3781661) Show SMILES Cc1cnc(N)nc1OCC(C)(C)C Show InChI InChI=1S/C10H17N3O/c1-7-5-12-9(11)13-8(7)14-6-10(2,3)4/h5H,6H2,1-4H3,(H2,11,12,13)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins fo...				ACS Med Chem Lett 11: 358-364 (2020) Article DOI: 10.1021/acsmedchemlett.9b00420 BindingDB Entry DOI: 10.7270/Q2PV6PPZ
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50511448 (CHEMBL4460446) Show SMILES CNc1cc(NC(C)=O)nc(c1)-c1cccc(C)c1C Show InChI InChI=1S/C16H19N3O/c1-10-6-5-7-14(11(10)2)15-8-13(17-4)9-16(19-15)18-12(3)20/h5-9H,1-4H3,(H2,17,18,19,20)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.330	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins fo...				ACS Med Chem Lett 11: 358-364 (2020) Article DOI: 10.1021/acsmedchemlett.9b00420 BindingDB Entry DOI: 10.7270/Q2PV6PPZ
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50511428 (CHEMBL4435983) Show SMILES CNc1cc(nc(N)n1)N(C)[C@@H](C)c1ccccc1 |r| Show InChI InChI=1S/C14H19N5/c1-10(11-7-5-4-6-8-11)19(3)13-9-12(16-2)17-14(15)18-13/h4-10H,1-3H3,(H3,15,16,17,18)/t10-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.490	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins fo...				ACS Med Chem Lett 11: 358-364 (2020) Article DOI: 10.1021/acsmedchemlett.9b00420 BindingDB Entry DOI: 10.7270/Q2PV6PPZ
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50511463 (CHEMBL4577002) Show SMILES CC(C)C(=O)Nc1cc2NCCCc2c(n1)-c1cccc(C)c1C Show InChI InChI=1S/C20H25N3O/c1-12(2)20(24)23-18-11-17-16(9-6-10-21-17)19(22-18)15-8-5-7-13(3)14(15)4/h5,7-8,11-12,21H,6,9-10H2,1-4H3,(H,22,23,24)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.610	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins fo...				ACS Med Chem Lett 11: 358-364 (2020) Article DOI: 10.1021/acsmedchemlett.9b00420 BindingDB Entry DOI: 10.7270/Q2PV6PPZ
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50511457 (CHEMBL4537820) Show SMILES CNc1cc(O[C@@H](C)c2ccccc2)nc(N)n1 |r| Show InChI InChI=1S/C13H16N4O/c1-9(10-6-4-3-5-7-10)18-12-8-11(15-2)16-13(14)17-12/h3-9H,1-2H3,(H3,14,15,16,17)/t9-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins fo...				ACS Med Chem Lett 11: 358-364 (2020) Article DOI: 10.1021/acsmedchemlett.9b00420 BindingDB Entry DOI: 10.7270/Q2PV6PPZ
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50511439 (CHEMBL4565830) Show SMILES CNc1cc(nc(N)n1)N1CCCCC1 Show InChI InChI=1S/C10H17N5/c1-12-8-7-9(14-10(11)13-8)15-5-3-2-4-6-15/h7H,2-6H2,1H3,(H3,11,12,13,14)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins fo...				ACS Med Chem Lett 11: 358-364 (2020) Article DOI: 10.1021/acsmedchemlett.9b00420 BindingDB Entry DOI: 10.7270/Q2PV6PPZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50152125 (CHEMBL3781316) Show SMILES CNc1cc(nc(N)n1)-c1cccc(Cl)c1Cl Show InChI InChI=1S/C11H10Cl2N4/c1-15-9-5-8(16-11(14)17-9)6-3-2-4-7(12)10(6)13/h2-5H,1H3,(H3,14,15,16,17)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using dGTP as substrate measured after 30 mins by mala...				ACS Med Chem Lett 11: 358-364 (2020) Article DOI: 10.1021/acsmedchemlett.9b00420 BindingDB Entry DOI: 10.7270/Q2PV6PPZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50511458 (CHEMBL4534555) Show SMILES CNc1cc(nc(N)n1)N1CCc2ccccc2C1 Show InChI InChI=1S/C14H17N5/c1-16-12-8-13(18-14(15)17-12)19-7-6-10-4-2-3-5-11(10)9-19/h2-5,8H,6-7,9H2,1H3,(H3,15,16,17,18)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.820	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins fo...				ACS Med Chem Lett 11: 358-364 (2020) Article DOI: 10.1021/acsmedchemlett.9b00420 BindingDB Entry DOI: 10.7270/Q2PV6PPZ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM111938 (US8618107, 104) Show SMILES Cn1cc(cc(Nc2ccncn2)c1=O)-c1cccc(N2CCc3c4CCCCc4sc3C2=O)c1CO Show InChI InChI=1S/C28H27N5O3S/c1-32-14-17(13-22(27(32)35)31-25-9-11-29-16-30-25)18-6-4-7-23(21(18)15-34)33-12-10-20-19-5-2-3-8-24(19)37-26(20)28(33)36/h4,6-7,9,11,13-14,16,34H,2-3,5,8,10,12,15H2,1H3,(H,29,30,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.870	n/a	n/a	n/a	n/a	7.5	n/a
Gilead Connecticut, Inc.; Genentech, Inc. US Patent					Assay Description A generalized procedure for a standard biochemical Btk Kinase Assay that can be used to test Formula I compounds. Alternatively, the Lanthascreen ass...				US Patent US8618107 (2013) BindingDB Entry DOI: 10.7270/Q2T72G3C
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM111953 (US8618107, 212) Show SMILES CN1CCN(CC1)c1ccc(Nc2cc(cn(C)c2=O)-c2cc(F)cc(N3CCc4c5CCCCc5sc4C3=O)c2CO)nc1 Show InChI InChI=1S/C34H37FN6O3S/c1-38-11-13-40(14-12-38)23-7-8-31(36-18-23)37-28-15-21(19-39(2)33(28)43)26-16-22(35)17-29(27(26)20-42)41-10-9-25-24-5-3-4-6-30(24)45-32(25)34(41)44/h7-8,15-19,42H,3-6,9-14,20H2,1-2H3,(H,36,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	7.5	n/a
Gilead Connecticut, Inc.; Genentech, Inc. US Patent					Assay Description A generalized procedure for a standard biochemical Btk Kinase Assay that can be used to test Formula I compounds. Alternatively, the Lanthascreen ass...				US Patent US8618107 (2013) BindingDB Entry DOI: 10.7270/Q2T72G3C
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM111940 (US8618107, 106) Show SMILES Cn1cc(cc(Nc2cc(n[nH]2)C2CC2)c1=O)-c1cccc(N2CCn3c4CCCCc4cc3C2=O)c1CO Show InChI InChI=1S/C30H32N6O3/c1-34-16-20(13-24(29(34)38)31-28-15-23(32-33-28)18-9-10-18)21-6-4-8-26(22(21)17-37)36-12-11-35-25-7-3-2-5-19(25)14-27(35)30(36)39/h4,6,8,13-16,18,37H,2-3,5,7,9-12,17H2,1H3,(H2,31,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	7.5	n/a
Gilead Connecticut, Inc.; Genentech, Inc. US Patent					Assay Description A generalized procedure for a standard biochemical Btk Kinase Assay that can be used to test Formula I compounds. Alternatively, the Lanthascreen ass...				US Patent US8618107 (2013) BindingDB Entry DOI: 10.7270/Q2T72G3C
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50511441 (CHEMBL4464305) Show SMILES CNc1cc(nc(N)n1)N1CCCc2ccccc12 Show InChI InChI=1S/C14H17N5/c1-16-12-9-13(18-14(15)17-12)19-8-4-6-10-5-2-3-7-11(10)19/h2-3,5,7,9H,4,6,8H2,1H3,(H3,15,16,17,18)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins fo...				ACS Med Chem Lett 11: 358-364 (2020) Article DOI: 10.1021/acsmedchemlett.9b00420 BindingDB Entry DOI: 10.7270/Q2PV6PPZ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM111975 (US8618107, 287) Show SMILES CN1CCCC1c1ccc(Nc2cc(cn(C)c2=O)-c2cc(F)cc(N3CCc4c5CC(C)(C)Cc5sc4C3=O)c2CO)nc1 Show InChI InChI=1S/C35H38FN5O3S/c1-35(2)15-25-23-9-11-41(34(44)32(23)45-30(25)16-35)29-14-22(36)13-24(26(29)19-42)21-12-27(33(43)40(4)18-21)38-31-8-7-20(17-37-31)28-6-5-10-39(28)3/h7-8,12-14,17-18,28,42H,5-6,9-11,15-16,19H2,1-4H3,(H,37,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.40	n/a	n/a	n/a	n/a	7.5	n/a
Gilead Connecticut, Inc.; Genentech, Inc. US Patent					Assay Description A generalized procedure for a standard biochemical Btk Kinase Assay that can be used to test Formula I compounds. Alternatively, the Lanthascreen ass...				US Patent US8618107 (2013) BindingDB Entry DOI: 10.7270/Q2T72G3C
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM111978 (US8618107, 291) Show SMILES CN1CCC[C@@H]1c1ccc(Nc2cc(cn(C)c2=O)-c2cc(F)cc(N3CCn4c5CC(C)(C)Cc5cc4C3=O)c2CO)nc1 |r| Show InChI InChI=1S/C35H39FN6O3/c1-35(2)16-22-13-30-34(45)42(11-10-41(30)31(22)17-35)29-15-24(36)14-25(26(29)20-43)23-12-27(33(44)40(4)19-23)38-32-8-7-21(18-37-32)28-6-5-9-39(28)3/h7-8,12-15,18-19,28,43H,5-6,9-11,16-17,20H2,1-4H3,(H,37,38)/t28-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.74	n/a	n/a	n/a	n/a	7.5	n/a
Gilead Connecticut, Inc.; Genentech, Inc. US Patent					Assay Description A generalized procedure for a standard biochemical Btk Kinase Assay that can be used to test Formula I compounds. Alternatively, the Lanthascreen ass...				US Patent US8618107 (2013) BindingDB Entry DOI: 10.7270/Q2T72G3C
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM111951 (US8618107, 197) Show SMILES CN1CCN(CC1)c1ccc(Nc2cc(cn(C)c2=O)-c2cc(F)cc(N3CCn4c5CCCCc5cc4C3=O)c2CO)nc1 Show InChI InChI=1S/C34H38FN7O3/c1-38-9-11-40(12-10-38)25-7-8-32(36-19-25)37-28-15-23(20-39(2)33(28)44)26-17-24(35)18-30(27(26)21-43)42-14-13-41-29-6-4-3-5-22(29)16-31(41)34(42)45/h7-8,15-20,43H,3-6,9-14,21H2,1-2H3,(H,36,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	7.5	n/a
Gilead Connecticut, Inc.; Genentech, Inc. US Patent					Assay Description A generalized procedure for a standard biochemical Btk Kinase Assay that can be used to test Formula I compounds. Alternatively, the Lanthascreen ass...				US Patent US8618107 (2013) BindingDB Entry DOI: 10.7270/Q2T72G3C
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM111956 (US8618107, 268) Show SMILES CN(C)CCOc1ccc(Nc2cc(cn(C)c2=O)-c2cc(F)cc(N3CCc4c5CCCCc5sc4C3=O)c2CO)nc1 Show InChI InChI=1S/C33H36FN5O4S/c1-37(2)12-13-43-22-8-9-30(35-17-22)36-27-14-20(18-38(3)32(27)41)25-15-21(34)16-28(26(25)19-40)39-11-10-24-23-6-4-5-7-29(23)44-31(24)33(39)42/h8-9,14-18,40H,4-7,10-13,19H2,1-3H3,(H,35,36)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	7.5	n/a
Gilead Connecticut, Inc.; Genentech, Inc. US Patent					Assay Description A generalized procedure for a standard biochemical Btk Kinase Assay that can be used to test Formula I compounds. Alternatively, the Lanthascreen ass...				US Patent US8618107 (2013) BindingDB Entry DOI: 10.7270/Q2T72G3C
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM111935 (US8618107, 101) Show SMILES CN1CCn2nc(Nc3cc(n[nH]c3=O)-c3cccc(N4CCn5c6CCCCc6cc5C4=O)c3C)cc2C1 Show InChI InChI=1S/C29H32N8O2/c1-18-21(22-16-23(28(38)32-31-22)30-27-15-20-17-34(2)10-13-37(20)33-27)7-5-9-24(18)36-12-11-35-25-8-4-3-6-19(25)14-26(35)29(36)39/h5,7,9,14-16H,3-4,6,8,10-13,17H2,1-2H3,(H,32,38)(H,30,31,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	7.5	n/a
Gilead Connecticut, Inc.; Genentech, Inc. US Patent					Assay Description A generalized procedure for a standard biochemical Btk Kinase Assay that can be used to test Formula I compounds. Alternatively, the Lanthascreen ass...				US Patent US8618107 (2013) BindingDB Entry DOI: 10.7270/Q2T72G3C
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus)	BDBM50125474 ((6S,8R)-1-Chloro-8-(3-naphthalen-1-yl-propyl)-4-ox...) Show SMILES CC1(C)C2CC1[C@@]1(C)OB(OC1C2)[C@H](CC=C)NC(=O)[C@@H]1C[C@@H](CCCc2cccc3ccccc23)c2c(Cl)nc(NCc3cccc(c3)C(F)(F)F)c(=O)n12 Show InChI InChI=1S/C43H47BClF3N4O4/c1-5-11-35(44-55-34-23-30-22-33(41(30,2)3)42(34,4)56-44)50-39(53)32-21-28(17-10-16-27-15-9-14-26-13-6-7-19-31(26)27)36-37(45)51-38(40(54)52(32)36)49-24-25-12-8-18-29(20-25)43(46,47)48/h5-9,12-15,18-20,28,30,32-35H,1,10-11,16-17,21-24H2,2-4H3,(H,49,51)(H,50,53)/t28-,30?,32+,33?,34?,35+,42-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibitory concentration against HCV NS3 protease.				Bioorg Med Chem Lett 13: 1157-60 (2003) BindingDB Entry DOI: 10.7270/Q20R9NSS
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM111949 (US8618107, 131) Show SMILES CCn1cc(Nc2nc(cn(C)c2=O)-c2cccc(N3CCc4c5CC(C)(C)Cc5sc4C3=O)c2CO)cn1 Show InChI InChI=1S/C29H32N6O3S/c1-5-34-14-17(13-30-34)31-26-28(38)33(4)15-22(32-26)18-7-6-8-23(21(18)16-36)35-10-9-19-20-11-29(2,3)12-24(20)39-25(19)27(35)37/h6-8,13-15,36H,5,9-12,16H2,1-4H3,(H,31,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	7.5	n/a
Gilead Connecticut, Inc.; Genentech, Inc. US Patent					Assay Description A generalized procedure for a standard biochemical Btk Kinase Assay that can be used to test Formula I compounds. Alternatively, the Lanthascreen ass...				US Patent US8618107 (2013) BindingDB Entry DOI: 10.7270/Q2T72G3C
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM111976 (US8618107, 288) Show SMILES CN1CCCC1c1ccc(Nc2cc(cn(C)c2=O)-c2cc(F)cc(N3CCc4c5CCCCc5sc4C3=O)c2CO)nc1 Show InChI InChI=1S/C34H36FN5O3S/c1-38-12-5-7-28(38)20-9-10-31(36-17-20)37-27-14-21(18-39(2)33(27)42)25-15-22(35)16-29(26(25)19-41)40-13-11-24-23-6-3-4-8-30(23)44-32(24)34(40)43/h9-10,14-18,28,41H,3-8,11-13,19H2,1-2H3,(H,36,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.10	n/a	n/a	n/a	n/a	7.5	n/a
Gilead Connecticut, Inc.; Genentech, Inc. US Patent					Assay Description A generalized procedure for a standard biochemical Btk Kinase Assay that can be used to test Formula I compounds. Alternatively, the Lanthascreen ass...				US Patent US8618107 (2013) BindingDB Entry DOI: 10.7270/Q2T72G3C
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM111964 (US8618107, 276) Show SMILES Cc1cc(Nc2cc(cn(C)c2=O)-c2cc(F)cc(N3CCn4c5CC(C)(C)Cc5cc4C3=O)c2CO)[nH]n1 Show InChI InChI=1S/C29H31FN6O3/c1-16-7-26(33-32-16)31-22-8-18(14-34(4)27(22)38)20-10-19(30)11-23(21(20)15-37)36-6-5-35-24(28(36)39)9-17-12-29(2,3)13-25(17)35/h7-11,14,37H,5-6,12-13,15H2,1-4H3,(H2,31,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.20	n/a	n/a	n/a	n/a	7.5	n/a
Gilead Connecticut, Inc.; Genentech, Inc. US Patent					Assay Description A generalized procedure for a standard biochemical Btk Kinase Assay that can be used to test Formula I compounds. Alternatively, the Lanthascreen ass...				US Patent US8618107 (2013) BindingDB Entry DOI: 10.7270/Q2T72G3C
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM111982 (US8618107, 295) Show SMILES CN1CCC(CC1)c1ccc(Nc2cc(cn(C)c2=O)-c2cc(F)cc(N3CCc4c5CC(C)(C)Cc5sc4C3=O)c2CO)nc1 Show InChI InChI=1S/C36H40FN5O3S/c1-36(2)16-27-25-9-12-42(35(45)33(25)46-31(27)17-36)30-15-24(37)14-26(28(30)20-43)23-13-29(34(44)41(4)19-23)39-32-6-5-22(18-38-32)21-7-10-40(3)11-8-21/h5-6,13-15,18-19,21,43H,7-12,16-17,20H2,1-4H3,(H,38,39)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.20	n/a	n/a	n/a	n/a	7.5	n/a
Gilead Connecticut, Inc.; Genentech, Inc. US Patent					Assay Description A generalized procedure for a standard biochemical Btk Kinase Assay that can be used to test Formula I compounds. Alternatively, the Lanthascreen ass...				US Patent US8618107 (2013) BindingDB Entry DOI: 10.7270/Q2T72G3C
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50255583 (CHEMBL4096813) Show SMILES CCNC(=O)c1cc2c(ccnc2[nH]1)N1CCOC[C@@H]1C |r| Show InChI InChI=1S/C15H20N4O2/c1-3-16-15(20)12-8-11-13(4-5-17-14(11)18-12)19-6-7-21-9-10(19)2/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,16,20)(H,17,18)/t10-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	2.30	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins fo...				ACS Med Chem Lett 11: 358-364 (2020) Article DOI: 10.1021/acsmedchemlett.9b00420 BindingDB Entry DOI: 10.7270/Q2PV6PPZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM111962 (US8618107, 274) Show SMILES Cn1cc(cc(Nc2ccc(CN3CCOCC3)cn2)c1=O)-c1cc(F)cc(N2CCn3c4CC(C)(C)Cc4cc3C2=O)c1CO Show InChI InChI=1S/C35H39FN6O4/c1-35(2)16-23-13-30-34(45)42(7-6-41(30)31(23)17-35)29-15-25(36)14-26(27(29)21-43)24-12-28(33(44)39(3)20-24)38-32-5-4-22(18-37-32)19-40-8-10-46-11-9-40/h4-5,12-15,18,20,43H,6-11,16-17,19,21H2,1-3H3,(H,37,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.34	n/a	n/a	n/a	n/a	7.5	n/a
Gilead Connecticut, Inc.; Genentech, Inc. US Patent					Assay Description A generalized procedure for a standard biochemical Btk Kinase Assay that can be used to test Formula I compounds. Alternatively, the Lanthascreen ass...				US Patent US8618107 (2013) BindingDB Entry DOI: 10.7270/Q2T72G3C
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM111966 (US8618107, 278) Show SMILES CN1CCC(CC1)c1ccc(Nc2nc(cn(C)c2=O)-c2cc(F)cc(N3CCc4c5CC(C)(C)Cc5sc4C3=O)c2CO)cc1 Show InChI InChI=1S/C36H40FN5O3S/c1-36(2)17-27-25-11-14-42(34(44)32(25)46-31(27)18-36)30-16-23(37)15-26(28(30)20-43)29-19-41(4)35(45)33(39-29)38-24-7-5-21(6-8-24)22-9-12-40(3)13-10-22/h5-8,15-16,19,22,43H,9-14,17-18,20H2,1-4H3,(H,38,39)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.60	n/a	n/a	n/a	n/a	7.5	n/a
Gilead Connecticut, Inc.; Genentech, Inc. US Patent					Assay Description A generalized procedure for a standard biochemical Btk Kinase Assay that can be used to test Formula I compounds. Alternatively, the Lanthascreen ass...				US Patent US8618107 (2013) BindingDB Entry DOI: 10.7270/Q2T72G3C
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM111954 (US8618107, 265) Show SMILES Cn1cc(cc(Nc2ccc(cn2)C2CCN(CC2)C2COC2)c1=O)-c1cc(F)cc(N2CCn3c4CCCCc4cc3C2=O)c1CO Show InChI InChI=1S/C37H41FN6O4/c1-41-19-26(14-31(36(41)46)40-35-7-6-25(18-39-35)23-8-10-42(11-9-23)28-21-48-22-28)29-16-27(38)17-33(30(29)20-45)44-13-12-43-32-5-3-2-4-24(32)15-34(43)37(44)47/h6-7,14-19,23,28,45H,2-5,8-13,20-22H2,1H3,(H,39,40)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.80	n/a	n/a	n/a	n/a	7.5	n/a
Gilead Connecticut, Inc.; Genentech, Inc. US Patent					Assay Description A generalized procedure for a standard biochemical Btk Kinase Assay that can be used to test Formula I compounds. Alternatively, the Lanthascreen ass...				US Patent US8618107 (2013) BindingDB Entry DOI: 10.7270/Q2T72G3C
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM111972 (US8618107, 284) Show SMILES CCN1CCc2nc(Nc3cc(cn(C)c3=O)-c3cc(F)cc(N4CCn5c6CC(C)(C)Cc6cc5C4=O)c3CO)ccc2C1 Show InChI InChI=1S/C35H39FN6O3/c1-5-40-9-8-27-21(19-40)6-7-32(37-27)38-28-12-23(18-39(4)33(28)44)25-14-24(36)15-29(26(25)20-43)42-11-10-41-30(34(42)45)13-22-16-35(2,3)17-31(22)41/h6-7,12-15,18,43H,5,8-11,16-17,19-20H2,1-4H3,(H,37,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.80	n/a	n/a	n/a	n/a	7.5	n/a
Gilead Connecticut, Inc.; Genentech, Inc. US Patent					Assay Description A generalized procedure for a standard biochemical Btk Kinase Assay that can be used to test Formula I compounds. Alternatively, the Lanthascreen ass...				US Patent US8618107 (2013) BindingDB Entry DOI: 10.7270/Q2T72G3C
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM111983 (US8618107, 296) Show SMILES CN(C)CCOc1ccc(Nc2cc(cn(C)c2=O)-c2cc(F)cc(N3CCc4c5CC(C)(C)Cc5sc4C3=O)c2CO)nc1 Show InChI InChI=1S/C34H38FN5O4S/c1-34(2)15-25-23-8-9-40(33(43)31(23)45-29(25)16-34)28-14-21(35)13-24(26(28)19-41)20-12-27(32(42)39(5)18-20)37-30-7-6-22(17-36-30)44-11-10-38(3)4/h6-7,12-14,17-18,41H,8-11,15-16,19H2,1-5H3,(H,36,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	7.5	n/a
Gilead Connecticut, Inc.; Genentech, Inc. US Patent					Assay Description A generalized procedure for a standard biochemical Btk Kinase Assay that can be used to test Formula I compounds. Alternatively, the Lanthascreen ass...				US Patent US8618107 (2013) BindingDB Entry DOI: 10.7270/Q2T72G3C
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM111948 (US8618107, 123) Show SMILES Cn1cc(cc(Nc2cc(n[nH]2)C2CC2)c1=O)-c1cccc(N2CCc3c4CCCCc4sc3C2=O)c1CO Show InChI InChI=1S/C30H31N5O3S/c1-34-15-18(13-24(29(34)37)31-27-14-23(32-33-27)17-9-10-17)19-6-4-7-25(22(19)16-36)35-12-11-21-20-5-2-3-8-26(20)39-28(21)30(35)38/h4,6-7,13-15,17,36H,2-3,5,8-12,16H2,1H3,(H2,31,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	7.5	n/a
Gilead Connecticut, Inc.; Genentech, Inc. US Patent					Assay Description A generalized procedure for a standard biochemical Btk Kinase Assay that can be used to test Formula I compounds. Alternatively, the Lanthascreen ass...				US Patent US8618107 (2013) BindingDB Entry DOI: 10.7270/Q2T72G3C
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM111994 (US8618107, 308) Show SMILES CN1CCC(C1)c1ccc(Nc2cc(cn(C)c2=O)-c2cc(F)cc(N3CCc4c5CCCCc5sc4C3=O)c2CO)nc1 Show InChI InChI=1S/C34H36FN5O3S/c1-38-11-9-21(17-38)20-7-8-31(36-16-20)37-28-13-22(18-39(2)33(28)42)26-14-23(35)15-29(27(26)19-41)40-12-10-25-24-5-3-4-6-30(24)44-32(25)34(40)43/h7-8,13-16,18,21,41H,3-6,9-12,17,19H2,1-2H3,(H,36,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3.30	n/a	n/a	n/a	n/a	7.5	n/a
Gilead Connecticut, Inc.; Genentech, Inc. US Patent					Assay Description A generalized procedure for a standard biochemical Btk Kinase Assay that can be used to test Formula I compounds. Alternatively, the Lanthascreen ass...				US Patent US8618107 (2013) BindingDB Entry DOI: 10.7270/Q2T72G3C
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM111965 (US8618107, 277) Show SMILES CC(C)N(C)Cc1ccc(Nc2cc(cn(C)c2=O)-c2cc(F)cc(N3CCc4c5CCCCc5sc4C3=O)c2CO)nc1 Show InChI InChI=1S/C34H38FN5O3S/c1-20(2)38(3)17-21-9-10-31(36-16-21)37-28-13-22(18-39(4)33(28)42)26-14-23(35)15-29(27(26)19-41)40-12-11-25-24-7-5-6-8-30(24)44-32(25)34(40)43/h9-10,13-16,18,20,41H,5-8,11-12,17,19H2,1-4H3,(H,36,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3.40	n/a	n/a	n/a	n/a	7.5	n/a
Gilead Connecticut, Inc.; Genentech, Inc. US Patent					Assay Description A generalized procedure for a standard biochemical Btk Kinase Assay that can be used to test Formula I compounds. Alternatively, the Lanthascreen ass...				US Patent US8618107 (2013) BindingDB Entry DOI: 10.7270/Q2T72G3C
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM111974 (US8618107, 286) Show SMILES CN(C)CCN(C)c1ccc(Nc2cc(cn(C)c2=O)-c2cc(F)cc(N3CCc4c5CCCCc5sc4C3=O)c2CO)nc1 Show InChI InChI=1S/C34H39FN6O3S/c1-38(2)13-14-39(3)23-9-10-31(36-18-23)37-28-15-21(19-40(4)33(28)43)26-16-22(35)17-29(27(26)20-42)41-12-11-25-24-7-5-6-8-30(24)45-32(25)34(41)44/h9-10,15-19,42H,5-8,11-14,20H2,1-4H3,(H,36,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3.40	n/a	n/a	n/a	n/a	7.5	n/a
Gilead Connecticut, Inc.; Genentech, Inc. US Patent					Assay Description A generalized procedure for a standard biochemical Btk Kinase Assay that can be used to test Formula I compounds. Alternatively, the Lanthascreen ass...				US Patent US8618107 (2013) BindingDB Entry DOI: 10.7270/Q2T72G3C
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM111987 (US8618107, 300) Show SMILES COc1nccc(Nc2cc(cn(C)c2=O)-c2cc(F)cc(N3CCn4c5CC(C)(C)Cc5cc4C3=O)c2CO)n1 Show InChI InChI=1S/C30H31FN6O4/c1-30(2)13-17-10-24-28(40)37(8-7-36(24)25(17)14-30)23-12-19(31)11-20(21(23)16-38)18-9-22(27(39)35(3)15-18)33-26-5-6-32-29(34-26)41-4/h5-6,9-12,15,38H,7-8,13-14,16H2,1-4H3,(H,32,33,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3.40	n/a	n/a	n/a	n/a	7.5	n/a
Gilead Connecticut, Inc.; Genentech, Inc. US Patent					Assay Description A generalized procedure for a standard biochemical Btk Kinase Assay that can be used to test Formula I compounds. Alternatively, the Lanthascreen ass...				US Patent US8618107 (2013) BindingDB Entry DOI: 10.7270/Q2T72G3C
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM111973 (US8618107, 285) Show SMILES CCN1CCn2nc(Nc3cc(cn(C)c3=O)-c3cc(F)cc(N4CCn5c6CC(C)(C)Cc6cc5C4=O)c3CO)cc2C1 Show InChI InChI=1S/C33H38FN7O3/c1-5-38-6-9-41-23(18-38)14-30(36-41)35-26-10-21(17-37(4)31(26)43)24-12-22(34)13-27(25(24)19-42)40-8-7-39-28(32(40)44)11-20-15-33(2,3)16-29(20)39/h10-14,17,42H,5-9,15-16,18-19H2,1-4H3,(H,35,36)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3.60	n/a	n/a	n/a	n/a	7.5	n/a
Gilead Connecticut, Inc.; Genentech, Inc. US Patent					Assay Description A generalized procedure for a standard biochemical Btk Kinase Assay that can be used to test Formula I compounds. Alternatively, the Lanthascreen ass...				US Patent US8618107 (2013) BindingDB Entry DOI: 10.7270/Q2T72G3C
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50511464 (CHEMBL4437933) Show SMILES CNc1cc(nc(N)n1)N1CCCC1 Show InChI InChI=1S/C9H15N5/c1-11-7-6-8(13-9(10)12-7)14-4-2-3-5-14/h6H,2-5H2,1H3,(H3,10,11,12,13)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.70	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins fo...				ACS Med Chem Lett 11: 358-364 (2020) Article DOI: 10.1021/acsmedchemlett.9b00420 BindingDB Entry DOI: 10.7270/Q2PV6PPZ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM111955 (US8618107, 267) Show SMILES CN1CCC(CC1)c1ccc(Nc2cc(cn(C)c2=O)-c2cc(F)cc(N3CCc4c5CCCCc5sc4C3=O)c2CO)nc1 Show InChI InChI=1S/C35H38FN5O3S/c1-39-12-9-21(10-13-39)22-7-8-32(37-18-22)38-29-15-23(19-40(2)34(29)43)27-16-24(36)17-30(28(27)20-42)41-14-11-26-25-5-3-4-6-31(25)45-33(26)35(41)44/h7-8,15-19,21,42H,3-6,9-14,20H2,1-2H3,(H,37,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3.80	n/a	n/a	n/a	n/a	7.5	n/a
Gilead Connecticut, Inc.; Genentech, Inc. US Patent					Assay Description A generalized procedure for a standard biochemical Btk Kinase Assay that can be used to test Formula I compounds. Alternatively, the Lanthascreen ass...				US Patent US8618107 (2013) BindingDB Entry DOI: 10.7270/Q2T72G3C
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM111952 (US8618107, 210) Show SMILES Cn1cc(cc(Nc2ccc(cn2)N2CCN(CC2)C2COC2)c1=O)-c1cc(F)cc(N2CCn3c4CCCCc4cc3C2=O)c1CO Show InChI InChI=1S/C36H40FN7O4/c1-40-19-24(14-30(35(40)46)39-34-7-6-26(18-38-34)41-8-10-42(11-9-41)27-21-48-22-27)28-16-25(37)17-32(29(28)20-45)44-13-12-43-31-5-3-2-4-23(31)15-33(43)36(44)47/h6-7,14-19,27,45H,2-5,8-13,20-22H2,1H3,(H,38,39)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3.90	n/a	n/a	n/a	n/a	7.5	n/a
Gilead Connecticut, Inc.; Genentech, Inc. US Patent					Assay Description A generalized procedure for a standard biochemical Btk Kinase Assay that can be used to test Formula I compounds. Alternatively, the Lanthascreen ass...				US Patent US8618107 (2013) BindingDB Entry DOI: 10.7270/Q2T72G3C
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM111958 (US8618107, 270) Show SMILES CN(C)CCN(C)c1ccc(Nc2cc(cn(C)c2=O)-c2cc(F)cc(N3CCc4c5CC(C)(C)Cc5sc4C3=O)c2CO)nc1 Show InChI InChI=1S/C35H41FN6O3S/c1-35(2)16-26-24-9-10-42(34(45)32(24)46-30(26)17-35)29-15-22(36)14-25(27(29)20-43)21-13-28(33(44)41(6)19-21)38-31-8-7-23(18-37-31)40(5)12-11-39(3)4/h7-8,13-15,18-19,43H,9-12,16-17,20H2,1-6H3,(H,37,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	7.5	n/a
Gilead Connecticut, Inc.; Genentech, Inc. US Patent					Assay Description A generalized procedure for a standard biochemical Btk Kinase Assay that can be used to test Formula I compounds. Alternatively, the Lanthascreen ass...				US Patent US8618107 (2013) BindingDB Entry DOI: 10.7270/Q2T72G3C
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM111970 (US8618107, 282) Show SMILES CN1CCC(CC1)c1ccc(Nc2nc(cn(C)c2=O)-c2cc(F)cc(N3CCn4c5CCCCc5cc4C3=O)c2CO)cc1 Show InChI InChI=1S/C35H39FN6O3/c1-39-13-11-23(12-14-39)22-7-9-26(10-8-22)37-33-35(45)40(2)20-29(38-33)27-18-25(36)19-31(28(27)21-43)42-16-15-41-30-6-4-3-5-24(30)17-32(41)34(42)44/h7-10,17-20,23,43H,3-6,11-16,21H2,1-2H3,(H,37,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	7.5	n/a
Gilead Connecticut, Inc.; Genentech, Inc. US Patent					Assay Description A generalized procedure for a standard biochemical Btk Kinase Assay that can be used to test Formula I compounds. Alternatively, the Lanthascreen ass...				US Patent US8618107 (2013) BindingDB Entry DOI: 10.7270/Q2T72G3C
					More data for this Ligand-Target Pair

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