Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50009015   

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))	BDBM50152124 (CHEMBL3782004) Show SMILES Nc1nc(NC2CC2)cc(n1)-c1cccc(Cl)c1Cl Show InChI InChI=1S/C13H12Cl2N4/c14-9-3-1-2-8(12(9)15)10-6-11(17-7-4-5-7)19-13(16)18-10/h1-3,6-7H,4-5H2,(H3,16,17,18,19)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
University of Zurich Curated by ChEMBL					Assay Description Inhibition of recombinant His-tagged MTH1 (unknown origin) expressed in Escherichia coli BL21(DE3) cells using dGTP as substrate incubated for 15 min...				Eur J Med Chem 175: 107-113 (2019) Article DOI: 10.1016/j.ejmech.2019.04.037 BindingDB Entry DOI: 10.7270/Q2PN991Z
					More data for this Ligand-Target Pair				3D Structure (crystal)
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50524490 (CHEMBL4561244) Show SMILES Nc1nc2c(ccnc2[nH]1)-c1ccncc1F Show InChI InChI=1S/C11H8FN5/c12-8-5-14-3-1-6(8)7-2-4-15-10-9(7)16-11(13)17-10/h1-5H,(H3,13,15,16,17)	PDB UniProtKB/SwissProt 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
University of Zurich Curated by ChEMBL					Assay Description Inhibition of recombinant His-tagged MTH1 (unknown origin) expressed in Escherichia coli BL21(DE3) cells using dGTP as substrate incubated for 15 min...				Eur J Med Chem 175: 107-113 (2019) Article DOI: 10.1016/j.ejmech.2019.04.037 BindingDB Entry DOI: 10.7270/Q2PN991Z
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50524491 (CHEMBL4446950) Show SMILES OCc1csc(n1)-c1ccnc2[nH]ccc12 Show InChI InChI=1S/C11H9N3OS/c15-5-7-6-16-11(14-7)9-2-4-13-10-8(9)1-3-12-10/h1-4,6,15H,5H2,(H,12,13)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
University of Zurich Curated by ChEMBL					Assay Description Inhibition of recombinant His-tagged MTH1 (unknown origin) expressed in Escherichia coli BL21(DE3) cells using dGTP as substrate incubated for 15 min...				Eur J Med Chem 175: 107-113 (2019) Article DOI: 10.1016/j.ejmech.2019.04.037 BindingDB Entry DOI: 10.7270/Q2PN991Z
					More data for this Ligand-Target Pair				3D Structure (crystal)
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50524489 (CHEMBL4541864) Show SMILES Fc1cnccc1-c1ccnc2[nH]ccc12 Show InChI InChI=1S/C12H8FN3/c13-11-7-14-4-1-9(11)8-2-5-15-12-10(8)3-6-16-12/h1-7H,(H,15,16)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	800	n/a	n/a	n/a	n/a	n/a	n/a
University of Zurich Curated by ChEMBL					Assay Description Inhibition of recombinant His-tagged MTH1 (unknown origin) expressed in Escherichia coli BL21(DE3) cells using dGTP as substrate incubated for 15 min...				Eur J Med Chem 175: 107-113 (2019) Article DOI: 10.1016/j.ejmech.2019.04.037 BindingDB Entry DOI: 10.7270/Q2PN991Z
					More data for this Ligand-Target Pair				3D Structure (crystal)
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50524488 (CHEMBL4589188) Show SMILES Nc1nc2ncccc2[nH]1 Show InChI InChI=1S/C6H6N4/c7-6-9-4-2-1-3-8-5(4)10-6/h1-3H,(H3,7,8,9,10)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Zurich Curated by ChEMBL					Assay Description Inhibition of recombinant His-tagged MTH1 (unknown origin) expressed in Escherichia coli BL21(DE3) cells using dGTP as substrate incubated for 15 min...				Eur J Med Chem 175: 107-113 (2019) Article DOI: 10.1016/j.ejmech.2019.04.037 BindingDB Entry DOI: 10.7270/Q2PN991Z
					More data for this Ligand-Target Pair				3D Structure (crystal)
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50524493 (CHEMBL4448755) Show SMILES NC(=O)c1ccccc1-c1ccnc2[nH]ccc12 Show InChI InChI=1S/C14H11N3O/c15-13(18)11-4-2-1-3-9(11)10-5-7-16-14-12(10)6-8-17-14/h1-8H,(H2,15,18)(H,16,17)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Zurich Curated by ChEMBL					Assay Description Inhibition of recombinant His-tagged MTH1 (unknown origin) expressed in Escherichia coli BL21(DE3) cells using dGTP as substrate incubated for 15 min...				Eur J Med Chem 175: 107-113 (2019) Article DOI: 10.1016/j.ejmech.2019.04.037 BindingDB Entry DOI: 10.7270/Q2PN991Z
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50524487 (CHEMBL1232596) Show SMILES Nc1nc2ccccc2nc1N1CCCC1 Show InChI InChI=1S/C12H14N4/c13-11-12(16-7-3-4-8-16)15-10-6-2-1-5-9(10)14-11/h1-2,5-6H,3-4,7-8H2,(H2,13,14)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	2.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Zurich Curated by ChEMBL					Assay Description Inhibition of recombinant His-tagged MTH1 (unknown origin) expressed in Escherichia coli BL21(DE3) cells using dGTP as substrate incubated for 15 min...				Eur J Med Chem 175: 107-113 (2019) Article DOI: 10.1016/j.ejmech.2019.04.037 BindingDB Entry DOI: 10.7270/Q2PN991Z
					More data for this Ligand-Target Pair				3D Structure (crystal)
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50324898 (3-(2-amino-5-chloro-1H-benzimidazol-1-yl)propan-1-...) Show SMILES Nc1nc2cc(Cl)ccc2n1CCCO Show InChI InChI=1S/C10H12ClN3O/c11-7-2-3-9-8(6-7)13-10(12)14(9)4-1-5-15/h2-3,6,15H,1,4-5H2,(H2,12,13)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	2.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Zurich Curated by ChEMBL					Assay Description Inhibition of recombinant His-tagged MTH1 (unknown origin) expressed in Escherichia coli BL21(DE3) cells using dGTP as substrate incubated for 15 min...				Eur J Med Chem 175: 107-113 (2019) Article DOI: 10.1016/j.ejmech.2019.04.037 BindingDB Entry DOI: 10.7270/Q2PN991Z
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM7960 (1H-1,3-benzodiazol-2-amine | 2-Aminobenzimidazole ...) Show SMILES Nc1nc2ccccc2[nH]1 Show InChI InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents	PDB Article PubMed	n/a	n/a	4.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Zurich Curated by ChEMBL					Assay Description Inhibition of recombinant His-tagged MTH1 (unknown origin) expressed in Escherichia coli BL21(DE3) cells using dGTP as substrate incubated for 15 min...				Eur J Med Chem 175: 107-113 (2019) Article DOI: 10.1016/j.ejmech.2019.04.037 BindingDB Entry DOI: 10.7270/Q2PN991Z
					More data for this Ligand-Target Pair				3D Structure (crystal)
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50372980 (CHEMBL404150) Show SMILES NCCc1ccc(O)c(c1)C1CCCCC1 Show InChI InChI=1S/C14H21NO/c15-9-8-11-6-7-14(16)13(10-11)12-4-2-1-3-5-12/h6-7,10,12,16H,1-5,8-9,15H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	4.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Zurich Curated by ChEMBL					Assay Description Inhibition of recombinant His-tagged MTH1 (unknown origin) expressed in Escherichia coli BL21(DE3) cells using dGTP as substrate incubated for 15 min...				Eur J Med Chem 175: 107-113 (2019) Article DOI: 10.1016/j.ejmech.2019.04.037 BindingDB Entry DOI: 10.7270/Q2PN991Z
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50524492 (CHEMBL4476663) Show SMILES c1nc2cccnc2[nH]1 Show InChI InChI=1S/C6H5N3/c1-2-5-6(7-3-1)9-4-8-5/h1-4H,(H,7,8,9)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.23E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Zurich Curated by ChEMBL					Assay Description Inhibition of recombinant His-tagged MTH1 (unknown origin) expressed in Escherichia coli BL21(DE3) cells using dGTP as substrate incubated for 15 min...				Eur J Med Chem 175: 107-113 (2019) Article DOI: 10.1016/j.ejmech.2019.04.037 BindingDB Entry DOI: 10.7270/Q2PN991Z
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM16223 (1H-pyrrolo[2,3-b]pyridine | 7-azaindole | compound...) Show SMILES c1cc2cccnc2[nH]1 Show InChI InChI=1S/C7H6N2/c1-2-6-3-5-9-7(6)8-4-1/h1-5H,(H,8,9)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	1.32E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Zurich Curated by ChEMBL					Assay Description Inhibition of recombinant His-tagged MTH1 (unknown origin) expressed in Escherichia coli BL21(DE3) cells using dGTP as substrate incubated for 15 min...				Eur J Med Chem 175: 107-113 (2019) Article DOI: 10.1016/j.ejmech.2019.04.037 BindingDB Entry DOI: 10.7270/Q2PN991Z
					More data for this Ligand-Target Pair