Compile Data Set for Download or QSAR

Found 67 hits with Last Name = 'mcdevitt' and Initial = 'pj'   

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
Cyclin-A2/Cyclin-dependent kinase 1 (Homo sapiens (Human))	BDBM2579 ((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...) Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1	-50.9	n/a	n/a	n/a	n/a	n/a	7.4	22
GlaxoSmithKline					Assay Description In vitro CDK enzymatic assay using purified CDK mixed with cyclin A, was incubated with substrate, and test compounds in the presence of 1.4 uM ATP/ ...				J Biol Chem 277: 46609-15 (2002) Article DOI: 10.1074/jbc.M201233200 BindingDB Entry DOI: 10.7270/Q2D798PF
					More data for this Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM2579 ((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...) Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	2.90	-48.2	n/a	n/a	n/a	n/a	n/a	7.4	22
GlaxoSmithKline					Assay Description In vitro CDK enzymatic assay using purified CDK mixed with cyclin A, was incubated with substrate, and test compounds in the presence of 1.4 uM ATP/ ...				J Biol Chem 277: 46609-15 (2002) Article DOI: 10.1074/jbc.M201233200 BindingDB Entry DOI: 10.7270/Q2D798PF
					More data for this Ligand-Target Pair				3D Structure (docked)
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM17054 ((2S,3R,4R,6R,18R)-18-hydroxy-3-methoxy-2-methyl-4-...) Show SMILES [H][C@]12C[C@@H](NC)[C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4[C@@H](O)NC(=O)c4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	5.60	-49.0	n/a	n/a	n/a	n/a	n/a	7.4	37
GlaxoSmithKline					Assay Description In vitro Chk1 enzymatic assay using purified enzyme, was incubated with substrate, and test compounds in the presence of 10 uM ATP/ [gamma-32P] ATP. ...				J Biol Chem 277: 46609-15 (2002) Article DOI: 10.1074/jbc.M201233200 BindingDB Entry DOI: 10.7270/Q2D798PF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cyclin-A2/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM17140 ((15R,18R)-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1...) Show SMILES O=C1NC(=O)c2c1c1c3ccccc3n3[C@H]4CC[C@@H](O4)n4c5ccccc5c2c4c13 |r| Show InChI InChI=1S/C24H15N3O3/c28-23-19-17-11-5-1-3-7-13(11)26-15-9-10-16(30-15)27-14-8-4-2-6-12(14)18(22(27)21(17)26)20(19)24(29)25-23/h1-8,15-16H,9-10H2,(H,25,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	5.60	-46.6	n/a	n/a	n/a	n/a	n/a	7.4	22
GlaxoSmithKline					Assay Description In vitro CDK enzymatic assay using purified CDK mixed with cyclin A, was incubated with substrate, and test compounds in the presence of 1.4 uM ATP/ ...				J Biol Chem 277: 46609-15 (2002) Article DOI: 10.1074/jbc.M201233200 BindingDB Entry DOI: 10.7270/Q2D798PF
					More data for this Ligand-Target Pair				3D Structure (docked)
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM2579 ((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...) Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	7.80	-48.1	n/a	n/a	n/a	n/a	n/a	7.4	37
GlaxoSmithKline					Assay Description In vitro Chk1 enzymatic assay using purified enzyme, was incubated with substrate, and test compounds in the presence of 10 uM ATP/ [gamma-32P] ATP. ...				J Biol Chem 277: 46609-15 (2002) Article DOI: 10.1074/jbc.M201233200 BindingDB Entry DOI: 10.7270/Q2D798PF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM17140 ((15R,18R)-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1...) Show SMILES O=C1NC(=O)c2c1c1c3ccccc3n3[C@H]4CC[C@@H](O4)n4c5ccccc5c2c4c13 |r| Show InChI InChI=1S/C24H15N3O3/c28-23-19-17-11-5-1-3-7-13(11)26-15-9-10-16(30-15)27-14-8-4-2-6-12(14)18(22(27)21(17)26)20(19)24(29)25-23/h1-8,15-16H,9-10H2,(H,25,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	15	-46.5	n/a	n/a	n/a	n/a	n/a	7.4	37
GlaxoSmithKline					Assay Description In vitro Chk1 enzymatic assay using purified enzyme, was incubated with substrate, and test compounds in the presence of 10 uM ATP/ [gamma-32P] ATP. ...				J Biol Chem 277: 46609-15 (2002) Article DOI: 10.1074/jbc.M201233200 BindingDB Entry DOI: 10.7270/Q2D798PF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human))	BDBM17140 ((15R,18R)-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1...) Show SMILES O=C1NC(=O)c2c1c1c3ccccc3n3[C@H]4CC[C@@H](O4)n4c5ccccc5c2c4c13 |r| Show InChI InChI=1S/C24H15N3O3/c28-23-19-17-11-5-1-3-7-13(11)26-15-9-10-16(30-15)27-14-8-4-2-6-12(14)18(22(27)21(17)26)20(19)24(29)25-23/h1-8,15-16H,9-10H2,(H,25,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	16	-45.2	n/a	n/a	n/a	n/a	n/a	7.5	30
GlaxoSmithKline					Assay Description CDK4 and cyclin D1 were expressed in a baculovirus expression system and subsequently purified. The catalytic activity of the CDK4 protein was assaye...				J Biol Chem 277: 46609-15 (2002) Article DOI: 10.1074/jbc.M201233200 BindingDB Entry DOI: 10.7270/Q2D798PF
					More data for this Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 1 (Homo sapiens (Human))	BDBM17140 ((15R,18R)-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1...) Show SMILES O=C1NC(=O)c2c1c1c3ccccc3n3[C@H]4CC[C@@H](O4)n4c5ccccc5c2c4c13 |r| Show InChI InChI=1S/C24H15N3O3/c28-23-19-17-11-5-1-3-7-13(11)26-15-9-10-16(30-15)27-14-8-4-2-6-12(14)18(22(27)21(17)26)20(19)24(29)25-23/h1-8,15-16H,9-10H2,(H,25,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	23	-43.2	n/a	n/a	n/a	n/a	n/a	7.4	22
GlaxoSmithKline					Assay Description In vitro CDK enzymatic assay using purified CDK mixed with cyclin A, was incubated with substrate, and test compounds in the presence of 1.4 uM ATP/ ...				J Biol Chem 277: 46609-15 (2002) Article DOI: 10.1074/jbc.M201233200 BindingDB Entry DOI: 10.7270/Q2D798PF
					More data for this Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM17054 ((2S,3R,4R,6R,18R)-18-hydroxy-3-methoxy-2-methyl-4-...) Show SMILES [H][C@]12C[C@@H](NC)[C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4[C@@H](O)NC(=O)c4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	30	-42.5	n/a	n/a	n/a	n/a	n/a	7.4	22
GlaxoSmithKline					Assay Description In vitro CDK enzymatic assay using purified CDK mixed with cyclin A, was incubated with substrate, and test compounds in the presence of 1.4 uM ATP/ ...				J Biol Chem 277: 46609-15 (2002) Article DOI: 10.1074/jbc.M201233200 BindingDB Entry DOI: 10.7270/Q2D798PF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human))	BDBM2579 ((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...) Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	41	-42.9	n/a	n/a	n/a	n/a	n/a	7.5	30
GlaxoSmithKline					Assay Description CDK4 and cyclin D1 were expressed in a baculovirus expression system and subsequently purified. The catalytic activity of the CDK4 protein was assaye...				J Biol Chem 277: 46609-15 (2002) Article DOI: 10.1074/jbc.M201233200 BindingDB Entry DOI: 10.7270/Q2D798PF
					More data for this Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 1 (Homo sapiens (Human))	BDBM17054 ((2S,3R,4R,6R,18R)-18-hydroxy-3-methoxy-2-methyl-4-...) Show SMILES [H][C@]12C[C@@H](NC)[C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4[C@@H](O)NC(=O)c4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	95	-39.7	n/a	n/a	n/a	n/a	n/a	7.4	22
GlaxoSmithKline					Assay Description In vitro CDK enzymatic assay using purified CDK mixed with cyclin A, was incubated with substrate, and test compounds in the presence of 1.4 uM ATP/ ...				J Biol Chem 277: 46609-15 (2002) Article DOI: 10.1074/jbc.M201233200 BindingDB Entry DOI: 10.7270/Q2D798PF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Hexokinase-2 (Homo sapiens (Human))	BDBM50169013 (CHEMBL3805703) Show SMILES OC[C@H]1OC(O)[C@H](NC(=O)\C=C\c2ccc(Cl)c(Cl)c2)[C@@H](O)[C@@H]1O |r| Show InChI InChI=1S/C15H17Cl2NO6/c16-8-3-1-7(5-9(8)17)2-4-11(20)18-12-14(22)13(21)10(6-19)24-15(12)23/h1-5,10,12-15,19,21-23H,6H2,(H,18,20)/b4-2+/t10-,12-,13-,14-,15?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Competitive inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) assessed as formation of G6P by continuou...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human))	BDBM17054 ((2S,3R,4R,6R,18R)-18-hydroxy-3-methoxy-2-methyl-4-...) Show SMILES [H][C@]12C[C@@H](NC)[C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4[C@@H](O)NC(=O)c4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	3.60E+3	-31.6	n/a	n/a	n/a	n/a	n/a	7.5	30
GlaxoSmithKline					Assay Description CDK4 and cyclin D1 were expressed in a baculovirus expression system and subsequently purified. The catalytic activity of the CDK4 protein was assaye...				J Biol Chem 277: 46609-15 (2002) Article DOI: 10.1074/jbc.M201233200 BindingDB Entry DOI: 10.7270/Q2D798PF
					More data for this Ligand-Target Pair
Hexokinase-1 (Homo sapiens (Human))	BDBM50169038 (CHEMBL3804841) Show SMILES COc1cc(cc(c1)-c1ccc(cc1)C#N)C(=O)N[C@H]1C(O)O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@@H]1O |r| Show InChI InChI=1S/C27H25Cl2N3O8S/c1-39-18-10-16(15-7-5-14(12-30)6-8-15)9-17(11-18)26(35)32-23-25(34)24(33)20(40-27(23)36)13-31-41(37,38)21-4-2-3-19(28)22(21)29/h2-11,20,23-25,27,31,33-34,36H,13H2,1H3,(H,32,35)/t20-,23-,24-,25-,27?/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.90	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-2 (Homo sapiens (Human))	BDBM50169042 (CHEMBL3806103) Show SMILES OC1O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)c1cccc(c1)-c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C24H23Cl3N2O8S2/c25-15-9-7-13(8-10-15)14-3-1-4-16(11-14)38(33,34)29-21-23(31)22(30)18(37-24(21)32)12-28-39(35,36)19-6-2-5-17(26)20(19)27/h1-11,18,21-24,28-32H,12H2/t18-,21-,22-,23-,24?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.90	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-1 (Homo sapiens (Human))	BDBM50169033 (CHEMBL3806069) Show SMILES OC1O[C@H](CNS(=O)(=O)c2ccc(cc2)C#N)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1cccc(c1)-c1ccccc1 |r| Show InChI InChI=1S/C26H25N3O7S/c27-14-16-9-11-20(12-10-16)37(34,35)28-15-21-23(30)24(31)22(26(33)36-21)29-25(32)19-8-4-7-18(13-19)17-5-2-1-3-6-17/h1-13,21-24,26,28,30-31,33H,15H2,(H,29,32)/t21-,22-,23-,24-,26?/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.90	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-2 (Homo sapiens (Human))	BDBM50169037 (CHEMBL3805205) Show SMILES Cc1oc(cc1C(O)=O)S(=O)(=O)NC[C@H]1OC(O)[C@H](NC(=O)c2cccc(Br)c2)[C@@H](O)[C@@H]1O |r| Show InChI InChI=1S/C19H21BrN2O10S/c1-8-11(18(26)27)6-13(31-8)33(29,30)21-7-12-15(23)16(24)14(19(28)32-12)22-17(25)9-3-2-4-10(20)5-9/h2-6,12,14-16,19,21,23-24,28H,7H2,1H3,(H,22,25)(H,26,27)/t12-,14-,15-,16-,19?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-1 (Homo sapiens (Human))	BDBM50169026 (CHEMBL3805148) Show SMILES OC1O[C@H](CNS(=O)(=O)c2ccccc2Cl)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1cccc(c1)-c1ccccc1 |r| Show InChI InChI=1S/C25H25ClN2O7S/c26-18-11-4-5-12-20(18)36(33,34)27-14-19-22(29)23(30)21(25(32)35-19)28-24(31)17-10-6-9-16(13-17)15-7-2-1-3-8-15/h1-13,19,21-23,25,27,29-30,32H,14H2,(H,28,31)/t19-,21-,22-,23-,25?/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-1 (Homo sapiens (Human))	BDBM50169037 (CHEMBL3805205) Show SMILES Cc1oc(cc1C(O)=O)S(=O)(=O)NC[C@H]1OC(O)[C@H](NC(=O)c2cccc(Br)c2)[C@@H](O)[C@@H]1O |r| Show InChI InChI=1S/C19H21BrN2O10S/c1-8-11(18(26)27)6-13(31-8)33(29,30)21-7-12-15(23)16(24)14(19(28)32-12)22-17(25)9-3-2-4-10(20)5-9/h2-6,12,14-16,19,21,23-24,28H,7H2,1H3,(H,22,25)(H,26,27)/t12-,14-,15-,16-,19?/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-1 (Homo sapiens (Human))	BDBM50169032 (CHEMBL3805398) Show SMILES OC1O[C@H](CNS(=O)(=O)c2cnccc2Cl)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1cccc(c1)-c1ccccc1 |r| Show InChI InChI=1S/C24H24ClN3O7S/c25-17-9-10-26-13-19(17)36(33,34)27-12-18-21(29)22(30)20(24(32)35-18)28-23(31)16-8-4-7-15(11-16)14-5-2-1-3-6-14/h1-11,13,18,20-22,24,27,29-30,32H,12H2,(H,28,31)/t18-,20-,21-,22-,24?/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-2 (Homo sapiens (Human))	BDBM50169041 (CHEMBL3805653) Show SMILES OC1O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)c1cccc(c1)-c1ccccc1 |r| Show InChI InChI=1S/C24H24Cl2N2O8S2/c25-17-10-5-11-19(20(17)26)38(34,35)27-13-18-22(29)23(30)21(24(31)36-18)28-37(32,33)16-9-4-8-15(12-16)14-6-2-1-3-7-14/h1-12,18,21-24,27-31H,13H2/t18-,21-,22-,23-,24?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-2 (Homo sapiens (Human))	BDBM50169038 (CHEMBL3804841) Show SMILES COc1cc(cc(c1)-c1ccc(cc1)C#N)C(=O)N[C@H]1C(O)O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@@H]1O |r| Show InChI InChI=1S/C27H25Cl2N3O8S/c1-39-18-10-16(15-7-5-14(12-30)6-8-15)9-17(11-18)26(35)32-23-25(34)24(33)20(40-27(23)36)13-31-41(37,38)21-4-2-3-19(28)22(21)29/h2-11,20,23-25,27,31,33-34,36H,13H2,1H3,(H,32,35)/t20-,23-,24-,25-,27?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-2 (Homo sapiens (Human))	BDBM50169031 (CHEMBL3805905) Show SMILES OC1O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1cccc(c1)-c1ccccc1 |r| Show InChI InChI=1S/C25H24Cl2N2O7S/c26-17-10-5-11-19(20(17)27)37(34,35)28-13-18-22(30)23(31)21(25(33)36-18)29-24(32)16-9-4-8-15(12-16)14-6-2-1-3-7-14/h1-12,18,21-23,25,28,30-31,33H,13H2,(H,29,32)/t18-,21-,22-,23-,25?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-1 (Homo sapiens (Human))	BDBM50169034 (CHEMBL3805734) Show SMILES OC1O[C@H](CNS(=O)(=O)c2cccc(c2)C(O)=O)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1cccc(c1)-c1ccccc1 |r| Show InChI InChI=1S/C26H26N2O9S/c29-22-20(14-27-38(35,36)19-11-5-10-18(13-19)25(32)33)37-26(34)21(23(22)30)28-24(31)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,20-23,26-27,29-30,34H,14H2,(H,28,31)(H,32,33)/t20-,21-,22-,23-,26?/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-1 (Homo sapiens (Human))	BDBM50169031 (CHEMBL3805905) Show SMILES OC1O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1cccc(c1)-c1ccccc1 |r| Show InChI InChI=1S/C25H24Cl2N2O7S/c26-17-10-5-11-19(20(17)27)37(34,35)28-13-18-22(30)23(31)21(25(33)36-18)29-24(32)16-9-4-8-15(12-16)14-6-2-1-3-7-14/h1-12,18,21-23,25,28,30-31,33H,13H2,(H,29,32)/t18-,21-,22-,23-,25?/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-1 (Homo sapiens (Human))	BDBM50169017 (CHEMBL3804930) Show SMILES OC[C@H]1OC(O)[C@H](NC(=O)c2cc(cc(c2)C(F)(F)F)-c2ccc(cc2)C#N)[C@@H](O)[C@@H]1O |r| Show InChI InChI=1S/C21H19F3N2O6/c22-21(23,24)14-6-12(11-3-1-10(8-25)2-4-11)5-13(7-14)19(30)26-16-18(29)17(28)15(9-27)32-20(16)31/h1-7,15-18,20,27-29,31H,9H2,(H,26,30)/t15-,16-,17-,18-,20?/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-2 (Homo sapiens (Human))	BDBM50169039 (CHEMBL3806132) Show SMILES OC1O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1ccc(Cl)s1 |r| Show InChI InChI=1S/C17H17Cl3N2O7S2/c18-7-2-1-3-10(12(7)20)31(27,28)21-6-8-14(23)15(24)13(17(26)29-8)22-16(25)9-4-5-11(19)30-9/h1-5,8,13-15,17,21,23-24,26H,6H2,(H,22,25)/t8-,13-,14-,15-,17?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-2 (Homo sapiens (Human))	BDBM50169034 (CHEMBL3805734) Show SMILES OC1O[C@H](CNS(=O)(=O)c2cccc(c2)C(O)=O)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1cccc(c1)-c1ccccc1 |r| Show InChI InChI=1S/C26H26N2O9S/c29-22-20(14-27-38(35,36)19-11-5-10-18(13-19)25(32)33)37-26(34)21(23(22)30)28-24(31)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,20-23,26-27,29-30,34H,14H2,(H,28,31)(H,32,33)/t20-,21-,22-,23-,26?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-2 (Homo sapiens (Human))	BDBM50169043 (CHEMBL3806095) Show SMILES OC1O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C18H18Cl4N2O8S2/c19-9-5-4-8(6-11(9)21)33(28,29)24-15-17(26)16(25)12(32-18(15)27)7-23-34(30,31)13-3-1-2-10(20)14(13)22/h1-6,12,15-18,23-27H,7H2/t12-,15-,16-,17-,18?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-2 (Homo sapiens (Human))	BDBM50169026 (CHEMBL3805148) Show SMILES OC1O[C@H](CNS(=O)(=O)c2ccccc2Cl)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1cccc(c1)-c1ccccc1 |r| Show InChI InChI=1S/C25H25ClN2O7S/c26-18-11-4-5-12-20(18)36(33,34)27-14-19-22(29)23(30)21(25(32)35-19)28-24(31)17-10-6-9-16(13-17)15-7-2-1-3-8-15/h1-13,19,21-23,25,27,29-30,32H,14H2,(H,28,31)/t19-,21-,22-,23-,25?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-2 (Homo sapiens (Human))	BDBM50169032 (CHEMBL3805398) Show SMILES OC1O[C@H](CNS(=O)(=O)c2cnccc2Cl)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1cccc(c1)-c1ccccc1 |r| Show InChI InChI=1S/C24H24ClN3O7S/c25-17-9-10-26-13-19(17)36(33,34)27-12-18-21(29)22(30)20(24(32)35-18)28-23(31)16-8-4-7-15(11-16)14-5-2-1-3-6-14/h1-11,13,18,20-22,24,27,29-30,32H,12H2,(H,28,31)/t18-,20-,21-,22-,24?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-2 (Homo sapiens (Human))	BDBM50169040 (CHEMBL3804874) Show SMILES OC1O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)c1cccc(c1)[N+]([O-])=O |r| Show InChI InChI=1S/C18H19Cl2N3O10S2/c19-11-5-2-6-13(14(11)20)35(31,32)21-8-12-16(24)17(25)15(18(26)33-12)22-34(29,30)10-4-1-3-9(7-10)23(27)28/h1-7,12,15-18,21-22,24-26H,8H2/t12-,15-,16-,17-,18?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-2 (Homo sapiens (Human))	BDBM50169046 (CHEMBL3805459) Show SMILES OC1O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)c1ccc(Cl)s1 |r| Show InChI InChI=1S/C16H17Cl3N2O8S3/c17-7-2-1-3-9(12(7)19)31(25,26)20-6-8-14(22)15(23)13(16(24)29-8)21-32(27,28)11-5-4-10(18)30-11/h1-5,8,13-16,20-24H,6H2/t8-,13-,14-,15-,16?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-2 (Homo sapiens (Human))	BDBM50169033 (CHEMBL3806069) Show SMILES OC1O[C@H](CNS(=O)(=O)c2ccc(cc2)C#N)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1cccc(c1)-c1ccccc1 |r| Show InChI InChI=1S/C26H25N3O7S/c27-14-16-9-11-20(12-10-16)37(34,35)28-15-21-23(30)24(31)22(26(33)36-21)29-25(32)19-8-4-7-18(13-19)17-5-2-1-3-6-17/h1-13,21-24,26,28,30-31,33H,15H2,(H,29,32)/t21-,22-,23-,24-,26?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-1 (Homo sapiens (Human))	BDBM50169023 (CHEMBL3805753) Show SMILES OC1O[C@H](CNS(=O)(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1cccc(c1)-c1ccccc1 |r| Show InChI InChI=1S/C25H26N2O7S/c28-22-20(15-26-35(32,33)19-12-5-2-6-13-19)34-25(31)21(23(22)29)27-24(30)18-11-7-10-17(14-18)16-8-3-1-4-9-16/h1-14,20-23,25-26,28-29,31H,15H2,(H,27,30)/t20-,21-,22-,23-,25?/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-1 (Homo sapiens (Human))	BDBM50169028 (CHEMBL3805598) Show SMILES OC1O[C@H](CNS(=O)(=O)c2cccc(Cl)c2)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1cccc(c1)-c1ccccc1 |r| Show InChI InChI=1S/C25H25ClN2O7S/c26-18-10-5-11-19(13-18)36(33,34)27-14-20-22(29)23(30)21(25(32)35-20)28-24(31)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,20-23,25,27,29-30,32H,14H2,(H,28,31)/t20-,21-,22-,23-,25?/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-2 (Homo sapiens (Human))	BDBM50169031 (CHEMBL3805905) Show SMILES OC1O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1cccc(c1)-c1ccccc1 |r| Show InChI InChI=1S/C25H24Cl2N2O7S/c26-17-10-5-11-19(20(17)27)37(34,35)28-13-18-22(30)23(31)21(25(33)36-18)29-24(32)16-9-4-8-15(12-16)14-6-2-1-3-7-14/h1-12,18,21-23,25,28,30-31,33H,13H2,(H,29,32)/t18-,21-,22-,23-,25?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of HK2 in human UM-UC-3 cells using 2FDG as substrate assessed as suppression of G6P production preincubated for 30 mins followed by subst...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-2 (Homo sapiens (Human))	BDBM50169028 (CHEMBL3805598) Show SMILES OC1O[C@H](CNS(=O)(=O)c2cccc(Cl)c2)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1cccc(c1)-c1ccccc1 |r| Show InChI InChI=1S/C25H25ClN2O7S/c26-18-10-5-11-19(13-18)36(33,34)27-14-20-22(29)23(30)21(25(32)35-20)28-24(31)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,20-23,25,27,29-30,32H,14H2,(H,28,31)/t20-,21-,22-,23-,25?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	320	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-2 (Homo sapiens (Human))	BDBM50169041 (CHEMBL3805653) Show SMILES OC1O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)c1cccc(c1)-c1ccccc1 |r| Show InChI InChI=1S/C24H24Cl2N2O8S2/c25-17-10-5-11-19(20(17)26)38(34,35)27-13-18-22(29)23(30)21(24(31)36-18)28-37(32,33)16-9-4-8-15(12-16)14-6-2-1-3-7-14/h1-12,18,21-24,27-31H,13H2/t18-,21-,22-,23-,24?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	470	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of HK2 in human UM-UC-3 cells using 2FDG as substrate assessed as suppression of G6P production preincubated for 30 mins followed by subst...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-2 (Homo sapiens (Human))	BDBM50169046 (CHEMBL3805459) Show SMILES OC1O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)c1ccc(Cl)s1 |r| Show InChI InChI=1S/C16H17Cl3N2O8S3/c17-7-2-1-3-9(12(7)19)31(25,26)20-6-8-14(22)15(23)13(16(24)29-8)21-32(27,28)11-5-4-10(18)30-11/h1-5,8,13-16,20-24H,6H2/t8-,13-,14-,15-,16?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	520	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of HK2 in human UM-UC-3 cells using 2FDG as substrate assessed as suppression of G6P production preincubated for 30 mins followed by subst...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-2 (Homo sapiens (Human))	BDBM50169036 (CHEMBL3806028) Show SMILES COC(=O)c1cc(oc1C)S(=O)(=O)NC[C@H]1OC(O)[C@H](NC(=O)c2cccc(Br)c2)[C@@H](O)[C@@H]1O |r| Show InChI InChI=1S/C20H23BrN2O10S/c1-9-12(19(27)31-2)7-14(32-9)34(29,30)22-8-13-16(24)17(25)15(20(28)33-13)23-18(26)10-4-3-5-11(21)6-10/h3-7,13,15-17,20,22,24-25,28H,8H2,1-2H3,(H,23,26)/t13-,15-,16-,17-,20?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	630	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-1 (Homo sapiens (Human))	BDBM50169015 (CHEMBL3805460) Show SMILES OC[C@H]1OC(O)[C@H](NC(=O)c2cccc(c2)-c2ccccc2)[C@@H](O)[C@@H]1O |r| Show InChI InChI=1S/C19H21NO6/c21-10-14-16(22)17(23)15(19(25)26-14)20-18(24)13-8-4-7-12(9-13)11-5-2-1-3-6-11/h1-9,14-17,19,21-23,25H,10H2,(H,20,24)/t14-,15-,16-,17-,19?/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	790	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-2 (Homo sapiens (Human))	BDBM50169023 (CHEMBL3805753) Show SMILES OC1O[C@H](CNS(=O)(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1cccc(c1)-c1ccccc1 |r| Show InChI InChI=1S/C25H26N2O7S/c28-22-20(15-26-35(32,33)19-12-5-2-6-13-19)34-25(31)21(23(22)29)27-24(30)18-11-7-10-17(14-18)16-8-3-1-4-9-16/h1-14,20-23,25-26,28-29,31H,15H2,(H,27,30)/t20-,21-,22-,23-,25?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	790	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-2 (Homo sapiens (Human))	BDBM50169017 (CHEMBL3804930) Show SMILES OC[C@H]1OC(O)[C@H](NC(=O)c2cc(cc(c2)C(F)(F)F)-c2ccc(cc2)C#N)[C@@H](O)[C@@H]1O |r| Show InChI InChI=1S/C21H19F3N2O6/c22-21(23,24)14-6-12(11-3-1-10(8-25)2-4-11)5-13(7-14)19(30)26-16-18(29)17(28)15(9-27)32-20(16)31/h1-7,15-18,20,27-29,31H,9H2,(H,26,30)/t15-,16-,17-,18-,20?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	790	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-1 (Homo sapiens (Human))	BDBM50169042 (CHEMBL3806103) Show SMILES OC1O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)c1cccc(c1)-c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C24H23Cl3N2O8S2/c25-15-9-7-13(8-10-15)14-3-1-4-16(11-14)38(33,34)29-21-23(31)22(30)18(37-24(21)32)12-28-39(35,36)19-6-2-5-17(26)20(19)27/h1-11,18,21-24,28-32H,12H2/t18-,21-,22-,23-,24?/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-1 (Homo sapiens (Human))	BDBM50169036 (CHEMBL3806028) Show SMILES COC(=O)c1cc(oc1C)S(=O)(=O)NC[C@H]1OC(O)[C@H](NC(=O)c2cccc(Br)c2)[C@@H](O)[C@@H]1O |r| Show InChI InChI=1S/C20H23BrN2O10S/c1-9-12(19(27)31-2)7-14(32-9)34(29,30)22-8-13-16(24)17(25)15(20(28)33-13)23-18(26)10-4-3-5-11(21)6-10/h3-7,13,15-17,20,22,24-25,28H,8H2,1-2H3,(H,23,26)/t13-,15-,16-,17-,20?/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-1 (Homo sapiens (Human))	BDBM50169039 (CHEMBL3806132) Show SMILES OC1O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1ccc(Cl)s1 |r| Show InChI InChI=1S/C17H17Cl3N2O7S2/c18-7-2-1-3-10(12(7)20)31(27,28)21-6-8-14(23)15(24)13(17(26)29-8)22-16(25)9-4-5-11(19)30-9/h1-5,8,13-15,17,21,23-24,26H,6H2,(H,22,25)/t8-,13-,14-,15-,17?/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-2 (Homo sapiens (Human))	BDBM50169025 (CHEMBL3806250) Show SMILES Cc1ccc(cc1)S(=O)(=O)NC[C@H]1OC(O)[C@H](NC(=O)\C=C\c2ccc(Cl)c(Cl)c2)[C@@H](O)[C@@H]1O |r| Show InChI InChI=1S/C22H24Cl2N2O7S/c1-12-2-6-14(7-3-12)34(31,32)25-11-17-20(28)21(29)19(22(30)33-17)26-18(27)9-5-13-4-8-15(23)16(24)10-13/h2-10,17,19-22,25,28-30H,11H2,1H3,(H,26,27)/b9-5+/t17-,19-,20-,21-,22?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-1 (Homo sapiens (Human))	BDBM50169025 (CHEMBL3806250) Show SMILES Cc1ccc(cc1)S(=O)(=O)NC[C@H]1OC(O)[C@H](NC(=O)\C=C\c2ccc(Cl)c(Cl)c2)[C@@H](O)[C@@H]1O |r| Show InChI InChI=1S/C22H24Cl2N2O7S/c1-12-2-6-14(7-3-12)34(31,32)25-11-17-20(28)21(29)19(22(30)33-17)26-18(27)9-5-13-4-8-15(23)16(24)10-13/h2-10,17,19-22,25,28-30H,11H2,1H3,(H,26,27)/b9-5+/t17-,19-,20-,21-,22?/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-2 (Homo sapiens (Human))	BDBM50169019 (CHEMBL3805765) Show SMILES OC[C@H]1OC(O)[C@H](NC(=O)c2cc(cc(c2)[N+]([O-])=O)[N+]([O-])=O)[C@@H](O)[C@@H]1O |r| Show InChI InChI=1S/C13H15N3O10/c17-4-8-10(18)11(19)9(13(21)26-8)14-12(20)5-1-6(15(22)23)3-7(2-5)16(24)25/h1-3,8-11,13,17-19,21H,4H2,(H,14,20)/t8-,9-,10-,11-,13?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair

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