Compile Data Set for Download or QSAR

Found 1655 hits with Last Name = 'bauser' and Initial = 'm'   

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))	BDBM50255582 (CHEMBL4078783) Show SMILES CCNC(=O)c1cc2c(ccnc2[nH]1)N1CCOCC1c1ccccc1 Show InChI InChI=1S/C20H22N4O2/c1-2-21-20(25)16-12-15-17(8-9-22-19(15)23-16)24-10-11-26-13-18(24)14-6-4-3-5-7-14/h3-9,12,18H,2,10-11,13H2,1H3,(H,21,25)(H,22,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<0.100	n/a	n/a	n/a	n/a	n/a	n/a
Sprint Bioscience AB, Novum , 14157 Huddinge , Sweden. Curated by ChEMBL					Assay Description Binding affinity to recombinant human full length N-terminal His tagged-MTH1 expressed in Escherichia coli at 3 mM by isothermal titration calorimetr...				J Med Chem 61: 2533-2551 (2018) Article DOI: 10.1021/acs.jmedchem.7b01884 BindingDB Entry DOI: 10.7270/Q25D8V9Q
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50255621 (CHEMBL4070624) Show SMILES CCNC(=O)c1cc2c(ccnc2[nH]1)N1CCOCC1C1CC1 Show InChI InChI=1S/C17H22N4O2/c1-2-18-17(22)13-9-12-14(5-6-19-16(12)20-13)21-7-8-23-10-15(21)11-3-4-11/h5-6,9,11,15H,2-4,7-8,10H2,1H3,(H,18,22)(H,19,20)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Sprint Bioscience AB, Novum , 14157 Huddinge , Sweden. Curated by ChEMBL					Assay Description Binding affinity to recombinant human full length N-terminal His tagged-MTH1 expressed in Escherichia coli at 3 mM by isothermal titration calorimetr...				J Med Chem 61: 2533-2551 (2018) Article DOI: 10.1021/acs.jmedchem.7b01884 BindingDB Entry DOI: 10.7270/Q25D8V9Q
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50255568 (CHEMBL4091768) Show SMILES CCNC(=O)c1cc2c(ccnc2[nH]1)N1CCCC1c1ccccc1 Show InChI InChI=1S/C20H22N4O/c1-2-21-20(25)16-13-15-18(10-11-22-19(15)23-16)24-12-6-9-17(24)14-7-4-3-5-8-14/h3-5,7-8,10-11,13,17H,2,6,9,12H2,1H3,(H,21,25)(H,22,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<0.100	n/a	n/a	n/a	n/a	n/a	n/a
Sprint Bioscience AB, Novum , 14157 Huddinge , Sweden. Curated by ChEMBL					Assay Description Inhibition of human full length MTH1 using 8-Oxo-2-dGTP as substrate preincubated for 15 mins followed substrate addition measured after 1 hr by PPil...				J Med Chem 61: 2533-2551 (2018) Article DOI: 10.1021/acs.jmedchem.7b01884 BindingDB Entry DOI: 10.7270/Q25D8V9Q
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50255566 (CHEMBL4094252) Show SMILES O=C(NC1COC1)c1cc2c(ccnc2[nH]1)N1CCCC1c1ccccn1 Show InChI InChI=1S/C20H21N5O2/c26-20(23-13-11-27-12-13)16-10-14-17(6-8-22-19(14)24-16)25-9-3-5-18(25)15-4-1-2-7-21-15/h1-2,4,6-8,10,13,18H,3,5,9,11-12H2,(H,22,24)(H,23,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<0.100	n/a	n/a	n/a	n/a	n/a	n/a
Sprint Bioscience AB, Novum , 14157 Huddinge , Sweden. Curated by ChEMBL					Assay Description Binding affinity to recombinant human full length N-terminal His tagged-MTH1 expressed in Escherichia coli at 3 mM by isothermal titration calorimetr...				J Med Chem 61: 2533-2551 (2018) Article DOI: 10.1021/acs.jmedchem.7b01884 BindingDB Entry DOI: 10.7270/Q25D8V9Q
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50255598 (CHEMBL4064004) Show SMILES CCNC(=O)c1cc2c(ccnc2[nH]1)N1CCCC1c1cccnc1 Show InChI InChI=1S/C19H21N5O/c1-2-21-19(25)15-11-14-17(7-9-22-18(14)23-15)24-10-4-6-16(24)13-5-3-8-20-12-13/h3,5,7-9,11-12,16H,2,4,6,10H2,1H3,(H,21,25)(H,22,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<0.100	n/a	n/a	n/a	n/a	n/a	n/a
Sprint Bioscience AB, Novum , 14157 Huddinge , Sweden. Curated by ChEMBL					Assay Description Binding affinity to recombinant human full length N-terminal His tagged-MTH1 expressed in Escherichia coli at 3 mM by isothermal titration calorimetr...				J Med Chem 61: 2533-2551 (2018) Article DOI: 10.1021/acs.jmedchem.7b01884 BindingDB Entry DOI: 10.7270/Q25D8V9Q
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50255603 (CHEMBL4083992) Show SMILES O=C(NC1COC1)c1cc2c(ccnc2[nH]1)N1CCCC1c1cccnc1 Show InChI InChI=1S/C20H21N5O2/c26-20(23-14-11-27-12-14)16-9-15-18(5-7-22-19(15)24-16)25-8-2-4-17(25)13-3-1-6-21-10-13/h1,3,5-7,9-10,14,17H,2,4,8,11-12H2,(H,22,24)(H,23,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Sprint Bioscience AB, Novum , 14157 Huddinge , Sweden. Curated by ChEMBL					Assay Description Binding affinity to recombinant human full length N-terminal His tagged-MTH1 expressed in Escherichia coli at 3 mM by isothermal titration calorimetr...				J Med Chem 61: 2533-2551 (2018) Article DOI: 10.1021/acs.jmedchem.7b01884 BindingDB Entry DOI: 10.7270/Q25D8V9Q
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50255622 (CHEMBL4067896) Show SMILES CCNC(=O)c1cc2c(ccnc2[nH]1)N1CCCC1C(C)(C)OC Show InChI InChI=1S/C18H26N4O2/c1-5-19-17(23)13-11-12-14(8-9-20-16(12)21-13)22-10-6-7-15(22)18(2,3)24-4/h8-9,11,15H,5-7,10H2,1-4H3,(H,19,23)(H,20,21)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<0.100	n/a	n/a	n/a	n/a	n/a	n/a
Sprint Bioscience AB, Novum , 14157 Huddinge , Sweden. Curated by ChEMBL					Assay Description Binding affinity to recombinant human full length N-terminal His tagged-MTH1 expressed in Escherichia coli at 3 mM by isothermal titration calorimetr...				J Med Chem 61: 2533-2551 (2018) Article DOI: 10.1021/acs.jmedchem.7b01884 BindingDB Entry DOI: 10.7270/Q25D8V9Q
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50255624 (CHEMBL4101983) Show SMILES CCNC(=O)c1cc2c(ccnc2[nH]1)N1CCCC1c1ccccn1 Show InChI InChI=1S/C19H21N5O/c1-2-20-19(25)15-12-13-16(8-10-22-18(13)23-15)24-11-5-7-17(24)14-6-3-4-9-21-14/h3-4,6,8-10,12,17H,2,5,7,11H2,1H3,(H,20,25)(H,22,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<0.100	n/a	n/a	n/a	n/a	n/a	n/a
Sprint Bioscience AB, Novum , 14157 Huddinge , Sweden. Curated by ChEMBL					Assay Description Binding affinity to recombinant human full length N-terminal His tagged-MTH1 expressed in Escherichia coli at 3 mM by isothermal titration calorimetr...				J Med Chem 61: 2533-2551 (2018) Article DOI: 10.1021/acs.jmedchem.7b01884 BindingDB Entry DOI: 10.7270/Q25D8V9Q
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50255581 (CHEMBL4073623) Show SMILES O=C(NC1CC1)c1cc2c(ccnc2[nH]1)N1CCCC1c1ccccn1 Show InChI InChI=1S/C20H21N5O/c26-20(23-13-6-7-13)16-12-14-17(8-10-22-19(14)24-16)25-11-3-5-18(25)15-4-1-2-9-21-15/h1-2,4,8-10,12-13,18H,3,5-7,11H2,(H,22,24)(H,23,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<0.100	n/a	n/a	n/a	n/a	n/a	n/a
Sprint Bioscience AB, Novum , 14157 Huddinge , Sweden. Curated by ChEMBL					Assay Description Inhibition of human full length MTH1 using 8-Oxo-2-dGTP as substrate preincubated for 15 mins followed substrate addition measured after 1 hr by PPil...				J Med Chem 61: 2533-2551 (2018) Article DOI: 10.1021/acs.jmedchem.7b01884 BindingDB Entry DOI: 10.7270/Q25D8V9Q
					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	0.800	n/a	n/a	n/a	n/a	n/a	n/a
Sprint Bioscience AB, Novum , 14157 Huddinge , Sweden. Curated by ChEMBL					Assay Description Binding affinity to recombinant human full length N-terminal His tagged-MTH1 expressed in Escherichia coli at 3 mM by isothermal titration calorimetr...				J Med Chem 61: 2533-2551 (2018) Article DOI: 10.1021/acs.jmedchem.7b01884 BindingDB Entry DOI: 10.7270/Q25D8V9Q
					More data for this Ligand-Target Pair				3D Structure (crystal)
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM50063139 ((R)-2-[4-(4-Bromo-benzoylamino)-benzenesulfonylami...) Show SMILES OC(=O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1 Show InChI InChI=1S/C24H20BrN3O5S/c25-17-7-5-15(6-8-17)23(29)27-18-9-11-19(12-10-18)34(32,33)28-22(24(30)31)13-16-14-26-21-4-2-1-3-20(16)21/h1-12,14,22,26,28H,13H2,(H,27,29)(H,30,31)/t22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
ETH Zurich Curated by ChEMBL					Assay Description Inhibition of human full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate measured up to 120 mins by fluorescence assay				J Med Chem 56: 4912-20 (2013) Article DOI: 10.1021/jm400156p BindingDB Entry DOI: 10.7270/Q2959MHQ
					More data for this Ligand-Target Pair
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (Homo sapiens)	BDBM50611048 (BAY-091) Show SMILES CC[C@@H](Nc1c(C#N)c(nc2cnccc12)-c1ccc(cc1)-c1cccc(C)c1F)C(O)=O Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PDB UniChem	PDB	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair				3D Structure (crystal)
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM50491906 (CHEMBL2385442) Show SMILES OC(=O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(NC(=O)c2ccc(I)cc2)cc1 |r| Show InChI InChI=1S/C24H20IN3O5S/c25-17-7-5-15(6-8-17)23(29)27-18-9-11-19(12-10-18)34(32,33)28-22(24(30)31)13-16-14-26-21-4-2-1-3-20(16)21/h1-12,14,22,26,28H,13H2,(H,27,29)(H,30,31)/t22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
ETH Zurich Curated by ChEMBL					Assay Description Inhibition of human full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate measured up to 120 mins by fluorescence assay				J Med Chem 56: 4912-20 (2013) Article DOI: 10.1021/jm400156p BindingDB Entry DOI: 10.7270/Q2959MHQ
					More data for this Ligand-Target Pair
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM50491913 (CHEMBL2385443) Show SMILES COc1ccc(cc1)C(=O)Nc1ccc(cc1)S(=O)(=O)N[C@H](Cc1c[nH]c2ccccc12)C(O)=O |r| Show InChI InChI=1S/C25H23N3O6S/c1-34-19-10-6-16(7-11-19)24(29)27-18-8-12-20(13-9-18)35(32,33)28-23(25(30)31)14-17-15-26-22-5-3-2-4-21(17)22/h2-13,15,23,26,28H,14H2,1H3,(H,27,29)(H,30,31)/t23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
ETH Zurich Curated by ChEMBL					Assay Description Inhibition of human full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate measured up to 120 mins by fluorescence assay				J Med Chem 56: 4912-20 (2013) Article DOI: 10.1021/jm400156p BindingDB Entry DOI: 10.7270/Q2959MHQ
					More data for this Ligand-Target Pair
Adenosine kinase (Homo sapiens (Human))	BDBM50143581 (7-[4-(4-Fluoro-benzyl)-[1,4]diazepan-1-yl]-2-pheny...) Show SMILES Fc1ccc(CN2CCCN(CC2)c2ncnc3oc(nc23)-c2ccccc2)cc1 Show InChI InChI=1S/C23H22FN5O/c24-19-9-7-17(8-10-19)15-28-11-4-12-29(14-13-28)21-20-23(26-16-25-21)30-22(27-20)18-5-2-1-3-6-18/h1-3,5-10,16H,4,11-15H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1	n/a	n/a	n/a	n/a	n/a	n/a
BAYER AG Curated by ChEMBL					Assay Description Inhibitory activity against human adenosine kinase expressed in E. coli				Bioorg Med Chem Lett 14: 1997-2000 (2004) Article DOI: 10.1016/j.bmcl.2004.01.082 BindingDB Entry DOI: 10.7270/Q2GQ6X6B
					More data for this Ligand-Target Pair
Adenosine kinase (Homo sapiens (Human))	BDBM50143575 (7-(1-Benzyl-hexahydro-pyrrolo[3,4-b]pyrrol-5-yl)-2...) Show SMILES C(N1CCC2CN(CC12)c1ncnc2oc(nc12)-c1ccncc1)c1ccccc1 Show InChI InChI=1S/C23H22N6O/c1-2-4-16(5-3-1)12-28-11-8-18-13-29(14-19(18)28)21-20-23(26-15-25-21)30-22(27-20)17-6-9-24-10-7-17/h1-7,9-10,15,18-19H,8,11-14H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1	n/a	n/a	n/a	n/a	n/a	n/a
BAYER AG Curated by ChEMBL					Assay Description Inhibitory activity against human adenosine kinase expressed in E. coli				Bioorg Med Chem Lett 14: 1997-2000 (2004) Article DOI: 10.1016/j.bmcl.2004.01.082 BindingDB Entry DOI: 10.7270/Q2GQ6X6B
					More data for this Ligand-Target Pair
Matrix metalloproteinase-9 (Homo sapiens (Human))	BDBM50063139 ((R)-2-[4-(4-Bromo-benzoylamino)-benzenesulfonylami...) Show SMILES OC(=O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1 Show InChI InChI=1S/C24H20BrN3O5S/c25-17-7-5-15(6-8-17)23(29)27-18-9-11-19(12-10-18)34(32,33)28-22(24(30)31)13-16-14-26-21-4-2-1-3-20(16)21/h1-12,14,22,26,28H,13H2,(H,27,29)(H,30,31)/t22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
ETH Zurich Curated by ChEMBL					Assay Description Inhibition of human full length MMP9 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate measured up to 120 mins by fluorescence assay				J Med Chem 56: 4912-20 (2013) Article DOI: 10.1021/jm400156p BindingDB Entry DOI: 10.7270/Q2959MHQ
					More data for this Ligand-Target Pair
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM50491912 (CHEMBL2385445) Show SMILES CC(C)COc1ccc(cc1)C(=O)Nc1ccc(cc1)S(=O)(=O)N[C@H](Cc1c[nH]c2ccccc12)C(O)=O |r| Show InChI InChI=1S/C28H29N3O6S/c1-18(2)17-37-22-11-7-19(8-12-22)27(32)30-21-9-13-23(14-10-21)38(35,36)31-26(28(33)34)15-20-16-29-25-6-4-3-5-24(20)25/h3-14,16,18,26,29,31H,15,17H2,1-2H3,(H,30,32)(H,33,34)/t26-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
ETH Zurich Curated by ChEMBL					Assay Description Inhibition of human full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate measured up to 120 mins by fluorescence assay				J Med Chem 56: 4912-20 (2013) Article DOI: 10.1021/jm400156p BindingDB Entry DOI: 10.7270/Q2959MHQ
					More data for this Ligand-Target Pair
Solute carrier family 2, facilitated glucose transporter member 1 (Homo sapiens (Human))	BDBM50155671 (CHEMBL3780239) Show SMILES COc1ccc(F)cc1N1CCN(CC1)c1ncnc2n(ncc12)-c1ccccc1 Show InChI InChI=1S/C22H21FN6O/c1-30-20-8-7-16(23)13-19(20)27-9-11-28(12-10-27)21-18-14-26-29(22(18)25-15-24-21)17-5-3-2-4-6-17/h2-8,13-15H,9-12H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharma AG Curated by ChEMBL					Assay Description Inhibition of human GLUT1 expressed in DLD1 cells assessed as ATP production co-incubated with 100 mM glucose for 16 hrs by CellTiter-Glo assay in pr...				Bioorg Med Chem Lett 26: 1732-7 (2016) Article DOI: 10.1016/j.bmcl.2016.02.050 BindingDB Entry DOI: 10.7270/Q2639RM3
					More data for this Ligand-Target Pair
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM50491917 (CHEMBL2385444) Show SMILES CC(C)Oc1ccc(cc1)C(=O)Nc1ccc(cc1)S(=O)(=O)N[C@H](Cc1c[nH]c2ccccc12)C(O)=O |r| Show InChI InChI=1S/C27H27N3O6S/c1-17(2)36-21-11-7-18(8-12-21)26(31)29-20-9-13-22(14-10-20)37(34,35)30-25(27(32)33)15-19-16-28-24-6-4-3-5-23(19)24/h3-14,16-17,25,28,30H,15H2,1-2H3,(H,29,31)(H,32,33)/t25-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
ETH Zurich Curated by ChEMBL					Assay Description Inhibition of human full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate measured up to 120 mins by fluorescence assay				J Med Chem 56: 4912-20 (2013) Article DOI: 10.1021/jm400156p BindingDB Entry DOI: 10.7270/Q2959MHQ
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50255623 (CHEMBL4072758) Show SMILES C1CC(N(C1)c1ccnc2[nH]ncc12)c1ccccc1 Show InChI InChI=1S/C16H16N4/c1-2-5-12(6-3-1)14-7-4-10-20(14)15-8-9-17-16-13(15)11-18-19-16/h1-3,5-6,8-9,11,14H,4,7,10H2,(H,17,18,19)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Sprint Bioscience AB, Novum , 14157 Huddinge , Sweden. Curated by ChEMBL					Assay Description Binding affinity to recombinant human full length N-terminal His tagged-MTH1 expressed in Escherichia coli at 3 mM by isothermal titration calorimetr...				J Med Chem 61: 2533-2551 (2018) Article DOI: 10.1021/acs.jmedchem.7b01884 BindingDB Entry DOI: 10.7270/Q25D8V9Q
					More data for this Ligand-Target Pair
Adenosine kinase (Homo sapiens (Human))	BDBM50143574 (7-((4aS,7aS)-6-Benzyl-octahydro-pyrrolo[3,4-b]pyri...) Show SMILES C(N1C[C@@H]2CCCN([C@@H]2C1)c1ncnc2oc(nc12)-c1ccccc1)c1ccccc1 Show InChI InChI=1S/C25H25N5O/c1-3-8-18(9-4-1)14-29-15-20-12-7-13-30(21(20)16-29)23-22-25(27-17-26-23)31-24(28-22)19-10-5-2-6-11-19/h1-6,8-11,17,20-21H,7,12-16H2/t20-,21+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
BAYER AG Curated by ChEMBL					Assay Description Inhibitory activity against human adenosine kinase expressed in E. coli				Bioorg Med Chem Lett 14: 1997-2000 (2004) Article DOI: 10.1016/j.bmcl.2004.01.082 BindingDB Entry DOI: 10.7270/Q2GQ6X6B
					More data for this Ligand-Target Pair
Matrix metalloproteinase-9 (Homo sapiens (Human))	BDBM50491906 (CHEMBL2385442) Show SMILES OC(=O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(NC(=O)c2ccc(I)cc2)cc1 |r| Show InChI InChI=1S/C24H20IN3O5S/c25-17-7-5-15(6-8-17)23(29)27-18-9-11-19(12-10-18)34(32,33)28-22(24(30)31)13-16-14-26-21-4-2-1-3-20(16)21/h1-12,14,22,26,28H,13H2,(H,27,29)(H,30,31)/t22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia 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
ETH Zurich Curated by ChEMBL					Assay Description Inhibition of human full length MMP9 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate measured up to 120 mins by fluorescence assay				J Med Chem 56: 4912-20 (2013) Article DOI: 10.1021/jm400156p BindingDB Entry DOI: 10.7270/Q2959MHQ
					More data for this Ligand-Target Pair
Adenosine kinase (Homo sapiens (Human))	BDBM50143592 (7-((3aS,6aS)-1-Benzyl-hexahydro-pyrrolo[3,4-b]pyrr...) Show SMILES C(N1CC[C@H]2CN(C[C@@H]12)c1ncnc2oc(nc12)-c1ccccc1)c1ccccc1 Show InChI InChI=1S/C24H23N5O/c1-3-7-17(8-4-1)13-28-12-11-19-14-29(15-20(19)28)22-21-24(26-16-25-22)30-23(27-21)18-9-5-2-6-10-18/h1-10,16,19-20H,11-15H2/t19-,20+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
BAYER AG Curated by ChEMBL					Assay Description Inhibitory activity against human adenosine kinase expressed in E. coli				Bioorg Med Chem Lett 14: 1997-2000 (2004) Article DOI: 10.1016/j.bmcl.2004.01.082 BindingDB Entry DOI: 10.7270/Q2GQ6X6B
					More data for this Ligand-Target Pair
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM50491907 (CHEMBL2385441) Show SMILES OC(=O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1 |r| Show InChI InChI=1S/C24H20FN3O5S/c25-17-7-5-15(6-8-17)23(29)27-18-9-11-19(12-10-18)34(32,33)28-22(24(30)31)13-16-14-26-21-4-2-1-3-20(16)21/h1-12,14,22,26,28H,13H2,(H,27,29)(H,30,31)/t22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
ETH Zurich Curated by ChEMBL					Assay Description Inhibition of human full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate measured up to 120 mins by fluorescence assay				J Med Chem 56: 4912-20 (2013) Article DOI: 10.1021/jm400156p BindingDB Entry DOI: 10.7270/Q2959MHQ
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50255585 (CHEMBL4094381) Show SMILES C1CN(C(CO1)c1ccccc1)c1ccnc2[nH]ncc12 Show InChI InChI=1S/C16H16N4O/c1-2-4-12(5-3-1)15-11-21-9-8-20(15)14-6-7-17-16-13(14)10-18-19-16/h1-7,10,15H,8-9,11H2,(H,17,18,19)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Sprint Bioscience AB, Novum , 14157 Huddinge , Sweden. Curated by ChEMBL					Assay Description Binding affinity to recombinant human full length N-terminal His tagged-MTH1 expressed in Escherichia coli at 3 mM by isothermal titration calorimetr...				J Med Chem 61: 2533-2551 (2018) Article DOI: 10.1021/acs.jmedchem.7b01884 BindingDB Entry DOI: 10.7270/Q25D8V9Q
					More data for this Ligand-Target Pair
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (Homo sapiens)	BDBM50611049 (CHEMBL5280127) Show SMILES CC[C@@H](Nc1c(C#N)c(nc2cnccc12)-c1ccc(cc1)-c1cccc(Cl)c1F)C(O)=O |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	UniChem		n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (Homo sapiens)	BDBM50611048 (BAY-091) Show SMILES CC[C@@H](Nc1c(C#N)c(nc2cnccc12)-c1ccc(cc1)-c1cccc(C)c1F)C(O)=O Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PDB UniChem	PDB	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair				3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM389389 (US9951027, 2-155-2) Show SMILES COc1cc2n([C@H]3C[C@@H](C)CC(C)(C)C3)c(Nc3ccc(cc3)C(C)C)nc2cc1C(O)=O Show InChI InChI=1S/C27H35N3O3/c1-16(2)18-7-9-19(10-8-18)28-26-29-22-12-21(25(31)32)24(33-6)13-23(22)30(26)20-11-17(3)14-27(4,5)15-20/h7-10,12-13,16-17,20H,11,14-15H2,1-6H3,(H,28,29)(H,31,32)/t17-,20+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories					Assay Description mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...				J Med Chem 52: 514-23 (2009) BindingDB Entry DOI: 10.7270/Q2S75JN6
					More data for this Ligand-Target Pair
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (Homo sapiens)	BDBM50611049 (CHEMBL5280127) Show SMILES CC[C@@H](Nc1c(C#N)c(nc2cnccc12)-c1ccc(cc1)-c1cccc(Cl)c1F)C(O)=O |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	UniChem		n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM50491915 (CHEMBL2385451) Show SMILES COc1ccc(Oc2ccc(cc2)S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(O)=O)cc1 |r| Show InChI InChI=1S/C24H22N2O6S/c1-31-17-6-8-18(9-7-17)32-19-10-12-20(13-11-19)33(29,30)26-23(24(27)28)14-16-15-25-22-5-3-2-4-21(16)22/h2-13,15,23,25-26H,14H2,1H3,(H,27,28)/t23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.60	n/a	n/a	n/a	n/a	n/a	n/a
ETH Zurich Curated by ChEMBL					Assay Description Inhibition of human full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate measured up to 120 mins by fluorescence assay				J Med Chem 56: 4912-20 (2013) Article DOI: 10.1021/jm400156p BindingDB Entry DOI: 10.7270/Q2959MHQ
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM389381 ((+-) 6-methoxy-2-{[4-(trifluoromethoxy)phenyl]amin...) Show SMILES COc1cc2n([C@H]3C[C@@H](C)CC(C)(C)C3)c(Nc3ccc(OC(F)(F)F)cc3)nc2cc1C(O)=O |r| Show InChI InChI=1S/C25H28F3N3O4/c1-14-9-16(13-24(2,3)12-14)31-20-11-21(34-4)18(22(32)33)10-19(20)30-23(31)29-15-5-7-17(8-6-15)35-25(26,27)28/h5-8,10-11,14,16H,9,12-13H2,1-4H3,(H,29,30)(H,32,33)/t14-,16+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories					Assay Description mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...				J Med Chem 52: 514-23 (2009) BindingDB Entry DOI: 10.7270/Q2S75JN6
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM389324 (US9951027, 2-95-2 | US9951027, 2-96-2) Show SMILES COC(=O)[C@H](C)N(C)C(=O)c1ccc2n([C@H]3C[C@@H](C)CC(C)(C)C3)c(Nc3ccc(OC(F)(F)F)cc3)nc2c1 Show InChI InChI=1S/C29H35F3N4O4/c1-17-13-21(16-28(3,4)15-17)36-24-12-7-19(25(37)35(5)18(2)26(38)39-6)14-23(24)34-27(36)33-20-8-10-22(11-9-20)40-29(30,31)32/h7-12,14,17-18,21H,13,15-16H2,1-6H3,(H,33,34)/t17-,18+,21+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories					Assay Description mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...				J Med Chem 52: 514-23 (2009) BindingDB Entry DOI: 10.7270/Q2S75JN6
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM389364 (US9951027, 2-144-2) Show SMILES CC(C)c1ccc(Nc2nc3cc(C(O)=O)c(C)cc3n2[C@H]2C[C@@H](C)CC(C)(C)C2)cc1 |r| Show InChI InChI=1S/C27H35N3O2/c1-16(2)19-7-9-20(10-8-19)28-26-29-23-13-22(25(31)32)18(4)12-24(23)30(26)21-11-17(3)14-27(5,6)15-21/h7-10,12-13,16-17,21H,11,14-15H2,1-6H3,(H,28,29)(H,31,32)/t17-,21+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories					Assay Description mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...				J Med Chem 52: 514-23 (2009) BindingDB Entry DOI: 10.7270/Q2S75JN6
					More data for this Ligand-Target Pair
Solute carrier family 2, facilitated glucose transporter member 1 (Homo sapiens (Human))	BDBM50152749 (CHEMBL3781913) Show SMILES COc1ccccc1N1CCCN(CC1)c1ncnc2n(ncc12)-c1ccccc1 Show InChI InChI=1S/C23H24N6O/c1-30-21-11-6-5-10-20(21)27-12-7-13-28(15-14-27)22-19-16-26-29(23(19)25-17-24-22)18-8-3-2-4-9-18/h2-6,8-11,16-17H,7,12-15H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharma AG Curated by ChEMBL					Assay Description Inhibition of human GLUT1 expressed in DLD1 cells assessed as ATP production co-incubated with 100 mM glucose for 16 hrs by CellTiter-Glo assay in pr...				Bioorg Med Chem Lett 26: 1732-7 (2016) Article DOI: 10.1016/j.bmcl.2016.02.050 BindingDB Entry DOI: 10.7270/Q2639RM3
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM389290 (US9951027, 2-76-2) Show SMILES CC(C)c1ccc(Nc2nc3cc(ccc3n2[C@H]2C[C@H](C)CC(C)(C)C2)C(O)=O)cc1 Show InChI InChI=1S/C26H33N3O2/c1-16(2)18-6-9-20(10-7-18)27-25-28-22-13-19(24(30)31)8-11-23(22)29(25)21-12-17(3)14-26(4,5)15-21/h6-11,13,16-17,21H,12,14-15H2,1-5H3,(H,27,28)(H,30,31)/t17-,21-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories					Assay Description mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...				J Med Chem 52: 514-23 (2009) BindingDB Entry DOI: 10.7270/Q2S75JN6
					More data for this Ligand-Target Pair
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM50063166 ((R)-3-(1H-Indol-3-yl)-2-(4'-methoxy-biphenyl-4-sul...) Show SMILES COc1ccc(cc1)-c1ccc(cc1)S(=O)(=O)N[C@H](Cc1c[nH]c2ccccc12)C(O)=O Show InChI InChI=1S/C24H22N2O5S/c1-31-19-10-6-16(7-11-19)17-8-12-20(13-9-17)32(29,30)26-23(24(27)28)14-18-15-25-22-5-3-2-4-21(18)22/h2-13,15,23,25-26H,14H2,1H3,(H,27,28)/t23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.80	n/a	n/a	n/a	n/a	n/a	n/a
ETH Zurich Curated by ChEMBL					Assay Description Inhibition of human full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate measured up to 120 mins by fluorescence assay				J Med Chem 56: 4912-20 (2013) Article DOI: 10.1021/jm400156p BindingDB Entry DOI: 10.7270/Q2959MHQ
					More data for this Ligand-Target Pair
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM50491914 (CHEMBL2385084) Show SMILES OC(=O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(NC(=O)c2ccc(OC(F)(F)F)cc2)cc1 |r| Show InChI InChI=1S/C25H20F3N3O6S/c26-25(27,28)37-18-9-5-15(6-10-18)23(32)30-17-7-11-19(12-8-17)38(35,36)31-22(24(33)34)13-16-14-29-21-4-2-1-3-20(16)21/h1-12,14,22,29,31H,13H2,(H,30,32)(H,33,34)/t22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.80	n/a	n/a	n/a	n/a	n/a	n/a
ETH Zurich Curated by ChEMBL					Assay Description Inhibition of human full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate measured up to 120 mins by fluorescence assay				J Med Chem 56: 4912-20 (2013) Article DOI: 10.1021/jm400156p BindingDB Entry DOI: 10.7270/Q2959MHQ
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM390499 (US10442772, Example 2-162-2 | US9957235, 2-162-1 |...) Show SMILES C[C@@H]1C[C@@H](CC(C)(C)C1)n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cc(CCC(O)=O)c(C)cc12 Show InChI InChI=1S/C27H32F3N3O3/c1-16-11-20(15-26(3,4)14-16)33-23-12-17(2)18(5-10-24(34)35)13-22(23)32-25(33)31-19-6-8-21(9-7-19)36-27(28,29)30/h6-9,12-13,16,20H,5,10-11,14-15H2,1-4H3,(H,31,32)(H,34,35)/t16-,20+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The biochemical reactions were performed at 32° C. in 384-well plates using a reaction volume of 41 μL and the following assay buffer conditions...				US Patent US10442772 (2019) BindingDB Entry DOI: 10.7270/Q21R6SVH
					More data for this Ligand-Target Pair
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (Homo sapiens)	BDBM50610997 (CHEMBL5276719) Show SMILES CCOc1ccccc1-c1ccc(cc1)-c1nc2cnccc2c(N[C@H](CC)C(O)=O)c1C#N |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	UniChem		n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Solute carrier family 2, facilitated glucose transporter member 1 (Homo sapiens (Human))	BDBM50155656 (CHEMBL3781331) Show SMILES COc1ccc(cc1N1CCN(CC1)c1ncnc2n(ncc12)-c1ccccc1)C(N)=O Show InChI InChI=1S/C23H23N7O2/c1-32-20-8-7-16(21(24)31)13-19(20)28-9-11-29(12-10-28)22-18-14-27-30(23(18)26-15-25-22)17-5-3-2-4-6-17/h2-8,13-15H,9-12H2,1H3,(H2,24,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharma AG Curated by ChEMBL					Assay Description Inhibition of human GLUT1 expressed in DLD1 cells assessed as ATP production co-incubated with 100 mM glucose for 16 hrs by CellTiter-Glo assay in pr...				Bioorg Med Chem Lett 26: 1732-7 (2016) Article DOI: 10.1016/j.bmcl.2016.02.050 BindingDB Entry DOI: 10.7270/Q2639RM3
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM390498 ((�) 3-(6-methyl-2-{[4-(trifluoromethoxy)phe...) Show SMILES C[C@H]1C[C@H](CC(C)(C)C1)n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cc(CCC(O)=O)c(C)cc12 |r| Show InChI InChI=1S/C27H32F3N3O3/c1-16-11-20(15-26(3,4)14-16)33-23-12-17(2)18(5-10-24(34)35)13-22(23)32-25(33)31-19-6-8-21(9-7-19)36-27(28,29)30/h6-9,12-13,16,20H,5,10-11,14-15H2,1-4H3,(H,31,32)(H,34,35)/t16-,20+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Fujisawa Pharmaceutical Co. Ltd					Assay Description mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...				Bioorg Med Chem 14: 1378-90 (2006) BindingDB Entry DOI: 10.7270/Q2ZS2ZW7
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50255584 (CHEMBL4089106) Show SMILES COC(C)(C)C1CCCN1c1ccnc2[nH]ncc12 Show InChI InChI=1S/C14H20N4O/c1-14(2,19-3)12-5-4-8-18(12)11-6-7-15-13-10(11)9-16-17-13/h6-7,9,12H,4-5,8H2,1-3H3,(H,15,16,17)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Sprint Bioscience AB, Novum , 14157 Huddinge , Sweden. Curated by ChEMBL					Assay Description Binding affinity to recombinant human full length N-terminal His tagged-MTH1 expressed in Escherichia coli at 3 mM by isothermal titration calorimetr...				J Med Chem 61: 2533-2551 (2018) Article DOI: 10.1021/acs.jmedchem.7b01884 BindingDB Entry DOI: 10.7270/Q25D8V9Q
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50255615 (CHEMBL4061204) Show SMILES C1CC(N(C1)c1ccnc2[nH]ccc12)c1ccccc1 Show InChI InChI=1S/C17H17N3/c1-2-5-13(6-3-1)15-7-4-12-20(15)16-9-11-19-17-14(16)8-10-18-17/h1-3,5-6,8-11,15H,4,7,12H2,(H,18,19)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	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
Sprint Bioscience AB, Novum , 14157 Huddinge , Sweden. Curated by ChEMBL					Assay Description Binding affinity to recombinant human full length N-terminal His tagged-MTH1 expressed in Escherichia coli at 3 mM by isothermal titration calorimetr...				J Med Chem 61: 2533-2551 (2018) Article DOI: 10.1021/acs.jmedchem.7b01884 BindingDB Entry DOI: 10.7270/Q25D8V9Q
					More data for this Ligand-Target Pair				3D Structure (crystal)
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM50491910 (CHEMBL2385449) Show SMILES OC(=O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(NC(=O)c2cc(F)ccn2)cc1 |r| Show InChI InChI=1S/C23H19FN4O5S/c24-15-9-10-25-20(12-15)22(29)27-16-5-7-17(8-6-16)34(32,33)28-21(23(30)31)11-14-13-26-19-4-2-1-3-18(14)19/h1-10,12-13,21,26,28H,11H2,(H,27,29)(H,30,31)/t21-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.20	n/a	n/a	n/a	n/a	n/a	n/a
ETH Zurich Curated by ChEMBL					Assay Description Inhibition of human full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate measured up to 120 mins by fluorescence assay				J Med Chem 56: 4912-20 (2013) Article DOI: 10.1021/jm400156p BindingDB Entry DOI: 10.7270/Q2959MHQ
					More data for this Ligand-Target Pair
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (Homo sapiens)	BDBM50610997 (CHEMBL5276719) Show SMILES CCOc1ccccc1-c1ccc(cc1)-c1nc2cnccc2c(N[C@H](CC)C(O)=O)c1C#N |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	UniChem		n/a	n/a	5.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM50491909 (CHEMBL2385450) Show SMILES OC(=O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(cc1)-c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C23H19ClN2O4S/c24-18-9-5-15(6-10-18)16-7-11-19(12-8-16)31(29,30)26-22(23(27)28)13-17-14-25-21-4-2-1-3-20(17)21/h1-12,14,22,25-26H,13H2,(H,27,28)/t22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.80	n/a	n/a	n/a	n/a	n/a	n/a
ETH Zurich Curated by ChEMBL					Assay Description Inhibition of human full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate measured up to 120 mins by fluorescence assay				J Med Chem 56: 4912-20 (2013) Article DOI: 10.1021/jm400156p BindingDB Entry DOI: 10.7270/Q2959MHQ
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM389172 (6-methoxy-1-(3,3,5,5-tetramethylcyclohexyl)-2-{[4-...) Show SMILES COc1cc2n(C3CC(C)(C)CC(C)(C)C3)c(Nc3ccc(OC(F)(F)F)cc3)nc2cc1C(O)=O Show InChI InChI=1S/C26H30F3N3O4/c1-24(2)12-16(13-25(3,4)14-24)32-20-11-21(35-5)18(22(33)34)10-19(20)31-23(32)30-15-6-8-17(9-7-15)36-26(27,28)29/h6-11,16H,12-14H2,1-5H3,(H,30,31)(H,33,34)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories					Assay Description mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...				J Med Chem 52: 514-23 (2009) BindingDB Entry DOI: 10.7270/Q2S75JN6
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM389336 (US9951027, 2-102-2) Show SMILES C[C@H]1C[C@H](CC(C)(C)C1)n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cc(C(=O)N(C)C(O)=O)c(Cl)cc12 Show InChI InChI=1S/C26H28ClF3N4O4/c1-14-9-16(13-25(2,3)12-14)34-21-11-19(27)18(22(35)33(4)24(36)37)10-20(21)32-23(34)31-15-5-7-17(8-6-15)38-26(28,29)30/h5-8,10-11,14,16H,9,12-13H2,1-4H3,(H,31,32)(H,36,37)/t14-,16+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories					Assay Description mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...				J Med Chem 52: 514-23 (2009) BindingDB Entry DOI: 10.7270/Q2S75JN6
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM389223 (US9951027, 2-42-2 | US9951027, 2-75-1 | US9951027,...) Show SMILES C[C@@H]1C[C@@H](CC(C)(C)C1)n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cc(ccc12)C(O)=O Show InChI InChI=1S/C24H26F3N3O3/c1-14-10-17(13-23(2,3)12-14)30-20-9-4-15(21(31)32)11-19(20)29-22(30)28-16-5-7-18(8-6-16)33-24(25,26)27/h4-9,11,14,17H,10,12-13H2,1-3H3,(H,28,29)(H,31,32)/t14-,17+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories					Assay Description mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...				J Med Chem 52: 514-23 (2009) BindingDB Entry DOI: 10.7270/Q2S75JN6
					More data for this Ligand-Target Pair

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