Compile Data Set for Download or QSAR

Found 98 hits of ic50 data for polymerid = 10491,4164   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Hexokinase-4 (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 GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	0.488	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human GCK using MBP as substrate by [gamma-33P]-ATP assay				Citation and Details Article DOI: 10.1016/j.bmc.2018.02.022 BindingDB Entry DOI: 10.7270/Q2DJ5KB8
					More data for this Ligand-Target Pair
Hexokinase-4 (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 GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	0.810	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of human GCK using MBP as substrate by [gamma-33P]-ATP assay				Eur J Med Chem 161: 456-467 (2019) Article DOI: 10.1016/j.ejmech.2018.10.052 BindingDB Entry DOI: 10.7270/Q2W380MT
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50054107 (CHEMBL3319533) Show SMILES Cn1cc(cn1)-c1cc(cnc1N1CCN(CC1)S(=O)(=O)c1ccc(N)nc1)C(O)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C21H21F6N7O3S/c1-32-12-13(9-31-32)16-8-14(19(35,20(22,23)24)21(25,26)27)10-30-18(16)33-4-6-34(7-5-33)38(36,37)15-2-3-17(28)29-11-15/h2-3,8-12,35H,4-7H2,1H3,(H2,28,29)	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	n/a	n/a	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein...				J Med Chem 57: 5949-64 (2014) Article DOI: 10.1021/jm5001979 BindingDB Entry DOI: 10.7270/Q2J67JJ3
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50447276 (CHEMBL3113985) Show SMILES CC(O)(c1ccc(cc1)N1CCN(C[C@@H]1CN1C2CCC1COC2)S(=O)(=O)c1cccs1)C(F)(F)F |r| Show InChI InChI=1S/C24H30F3N3O4S2/c1-23(31,24(25,26)27)17-4-6-18(7-5-17)29-11-10-28(36(32,33)22-3-2-12-35-22)13-21(29)14-30-19-8-9-20(30)16-34-15-19/h2-7,12,19-21,31H,8-11,13-16H2,1H3/t19?,20?,21-,23?/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	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled ...				J Med Chem 57: 325-38 (2014) Article DOI: 10.1021/jm4016747 BindingDB Entry DOI: 10.7270/Q2Q241Q5
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50447275 (CHEMBL3114185) Show SMILES CC#C[C@H]1CN(CCN1c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(N)nc1 |r| Show InChI InChI=1S/C21H20F6N4O3S/c1-2-3-16-13-30(35(33,34)17-8-9-18(28)29-12-17)10-11-31(16)15-6-4-14(5-7-15)19(32,20(22,23)24)21(25,26)27/h4-9,12,16,32H,10-11,13H2,1H3,(H2,28,29)/t16-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled ...				J Med Chem 57: 325-38 (2014) Article DOI: 10.1021/jm4016747 BindingDB Entry DOI: 10.7270/Q2Q241Q5
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50054097 (CHEMBL3319540) Show SMILES Cc1csc(c1)-c1cc(cnc1N1CCN(CC1)S(=O)(=O)c1ccc(N)nc1)C(O)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C22H21F6N5O3S2/c1-13-8-17(37-12-13)16-9-14(20(34,21(23,24)25)22(26,27)28)10-31-19(16)32-4-6-33(7-5-32)38(35,36)15-2-3-18(29)30-11-15/h2-3,8-12,34H,4-7H2,1H3,(H2,29,30)	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	5	n/a	n/a	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein...				J Med Chem 57: 5949-64 (2014) Article DOI: 10.1021/jm5001979 BindingDB Entry DOI: 10.7270/Q2J67JJ3
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50053952 (CHEMBL3319529) Show SMILES COCC#Cc1cc(cnc1N1CCN(CC1)S(=O)(=O)c1ccc(N)nc1)C(O)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C21H21F6N5O4S/c1-36-10-2-3-14-11-15(19(33,20(22,23)24)21(25,26)27)12-30-18(14)31-6-8-32(9-7-31)37(34,35)16-4-5-17(28)29-13-16/h4-5,11-13,33H,6-10H2,1H3,(H2,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL 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
Amgen, Inc. Curated by ChEMBL					Assay Description Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein...				J Med Chem 57: 5949-64 (2014) Article DOI: 10.1021/jm5001979 BindingDB Entry DOI: 10.7270/Q2J67JJ3
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50054052 (CHEMBL3319549) Show SMILES Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1-c1cccnc1)C(O)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C22H20F6N6O3S/c23-21(24,25)20(35,22(26,27)28)15-10-17(14-2-1-5-30-11-14)19(32-12-15)33-6-8-34(9-7-33)38(36,37)16-3-4-18(29)31-13-16/h1-5,10-13,35H,6-9H2,(H2,29,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein...				J Med Chem 57: 5949-64 (2014) Article DOI: 10.1021/jm5001979 BindingDB Entry DOI: 10.7270/Q2J67JJ3
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50054106 (CHEMBL3319534) Show SMILES CCn1cc(cn1)-c1cc(cnc1N1CCN(CC1)S(=O)(=O)c1ccc(N)nc1)C(O)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C22H23F6N7O3S/c1-2-34-13-14(10-32-34)17-9-15(20(36,21(23,24)25)22(26,27)28)11-31-19(17)33-5-7-35(8-6-33)39(37,38)16-3-4-18(29)30-12-16/h3-4,9-13,36H,2,5-8H2,1H3,(H2,29,30)	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	5	n/a	n/a	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein...				J Med Chem 57: 5949-64 (2014) Article DOI: 10.1021/jm5001979 BindingDB Entry DOI: 10.7270/Q2J67JJ3
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50447273 (CHEMBL3114186) Show SMILES CC#C[C@H]1CN(CCN1c1ccc(cc1)[C@](C)(O)C(F)(F)F)S(=O)(=O)c1ccc(N)nc1 |r| Show InChI InChI=1S/C21H23F3N4O3S/c1-3-4-17-14-27(32(30,31)18-9-10-19(25)26-13-18)11-12-28(17)16-7-5-15(6-8-16)20(2,29)21(22,23)24/h5-10,13,17,29H,11-12,14H2,1-2H3,(H2,25,26)/t17-,20-/m0/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	6	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled ...				J Med Chem 57: 325-38 (2014) Article DOI: 10.1021/jm4016747 BindingDB Entry DOI: 10.7270/Q2Q241Q5
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50447274 (CHEMBL3114183) Show SMILES CC#CC1CN(CCN1c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(N)nc1 Show InChI InChI=1S/C21H20F6N4O3S/c1-2-3-16-13-30(35(33,34)17-8-9-18(28)29-12-17)10-11-31(16)15-6-4-14(5-7-15)19(32,20(22,23)24)21(25,26)27/h4-9,12,16,32H,10-11,13H2,1H3,(H2,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled ...				J Med Chem 57: 325-38 (2014) Article DOI: 10.1021/jm4016747 BindingDB Entry DOI: 10.7270/Q2Q241Q5
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50054057 (CHEMBL3319544) Show SMILES Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1-c1ccccc1O)C(O)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C23H21F6N5O4S/c24-22(25,26)21(36,23(27,28)29)14-11-17(16-3-1-2-4-18(16)35)20(32-12-14)33-7-9-34(10-8-33)39(37,38)15-5-6-19(30)31-13-15/h1-6,11-13,35-36H,7-10H2,(H2,30,31)	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	6	n/a	n/a	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein...				J Med Chem 57: 5949-64 (2014) Article DOI: 10.1021/jm5001979 BindingDB Entry DOI: 10.7270/Q2J67JJ3
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50054094 (CHEMBL3319541) Show SMILES Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1-c1ccccc1)C(O)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C23H21F6N5O3S/c24-22(25,26)21(35,23(27,28)29)16-12-18(15-4-2-1-3-5-15)20(32-13-16)33-8-10-34(11-9-33)38(36,37)17-6-7-19(30)31-14-17/h1-7,12-14,35H,8-11H2,(H2,30,31)	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	n/a	n/a	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein...				J Med Chem 57: 5949-64 (2014) Article DOI: 10.1021/jm5001979 BindingDB Entry DOI: 10.7270/Q2J67JJ3
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50054063 (CHEMBL3319542) Show SMILES Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1-c1ccccc1F)C(O)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C23H20F7N5O3S/c24-18-4-2-1-3-16(18)17-11-14(21(36,22(25,26)27)23(28,29)30)12-33-20(17)34-7-9-35(10-8-34)39(37,38)15-5-6-19(31)32-13-15/h1-6,11-13,36H,7-10H2,(H2,31,32)	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	n/a	n/a	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein...				J Med Chem 57: 5949-64 (2014) Article DOI: 10.1021/jm5001979 BindingDB Entry DOI: 10.7270/Q2J67JJ3
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50447272 (CHEMBL3113980) Show SMILES C[C@H]1COCCN1C[C@H]1CN(CCN1c1ccc(cc1)C(C)(O)C(F)(F)F)S(=O)(=O)c1cccs1 |r| Show InChI InChI=1S/C23H30F3N3O4S2/c1-17-16-33-12-11-27(17)14-20-15-28(35(31,32)21-4-3-13-34-21)9-10-29(20)19-7-5-18(6-8-19)22(2,30)23(24,25)26/h3-8,13,17,20,30H,9-12,14-16H2,1-2H3/t17-,20-,22?/m0/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	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled ...				J Med Chem 57: 325-38 (2014) Article DOI: 10.1021/jm4016747 BindingDB Entry DOI: 10.7270/Q2Q241Q5
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50054059 (CHEMBL3319543) Show SMILES Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1-c1cccc(F)c1)C(O)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C23H20F7N5O3S/c24-16-3-1-2-14(10-16)18-11-15(21(36,22(25,26)27)23(28,29)30)12-33-20(18)34-6-8-35(9-7-34)39(37,38)17-4-5-19(31)32-13-17/h1-5,10-13,36H,6-9H2,(H2,31,32)	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	8	n/a	n/a	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein...				J Med Chem 57: 5949-64 (2014) Article DOI: 10.1021/jm5001979 BindingDB Entry DOI: 10.7270/Q2J67JJ3
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50447271 (CHEMBL3114187) Show SMILES CC#C[C@H]1CN(CCN1c1ccc(cc1)[C@@](C)(O)C(F)(F)F)S(=O)(=O)c1ccc(N)nc1 |r| Show InChI InChI=1S/C21H23F3N4O3S/c1-3-4-17-14-27(32(30,31)18-9-10-19(25)26-13-18)11-12-28(17)16-7-5-15(6-8-16)20(2,29)21(22,23)24/h5-10,13,17,29H,11-12,14H2,1-2H3,(H2,25,26)/t17-,20+/m0/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	9	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled ...				J Med Chem 57: 325-38 (2014) Article DOI: 10.1021/jm4016747 BindingDB Entry DOI: 10.7270/Q2Q241Q5
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50548191 (CHEMBL4793665) Show SMILES CCN1CCC(CC1)c1ncc(s1)-c1cnc(N)c(OCc2ccncc2)c1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human GCK using MBP as substrate by [gamma-33P]-ATP assay				Citation and Details Article DOI: 10.1016/j.bmcl.2018.03.032 BindingDB Entry DOI: 10.7270/Q2X3522N
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50053983 (CHEMBL3319551) Show SMILES Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1-c1cncc(F)c1)C(O)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C22H19F7N6O3S/c23-15-7-13(9-31-11-15)17-8-14(20(36,21(24,25)26)22(27,28)29)10-33-19(17)34-3-5-35(6-4-34)39(37,38)16-1-2-18(30)32-12-16/h1-2,7-12,36H,3-6H2,(H2,30,32)	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	11	n/a	n/a	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein...				J Med Chem 57: 5949-64 (2014) Article DOI: 10.1021/jm5001979 BindingDB Entry DOI: 10.7270/Q2J67JJ3
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50054058 (CHEMBL3317472) Show SMILES Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1-c1ccc(F)cc1)C(O)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C23H20F7N5O3S/c24-16-3-1-14(2-4-16)18-11-15(21(36,22(25,26)27)23(28,29)30)12-33-20(18)34-7-9-35(10-8-34)39(37,38)17-5-6-19(31)32-13-17/h1-6,11-13,36H,7-10H2,(H2,31,32)	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	11	n/a	n/a	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein...				J Med Chem 57: 5949-64 (2014) Article DOI: 10.1021/jm5001979 BindingDB Entry DOI: 10.7270/Q2J67JJ3
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50053951 (CHEMBL3319528) Show SMILES Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1C#CCO)C(O)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C20H19F6N5O4S/c21-19(22,23)18(33,20(24,25)26)14-10-13(2-1-9-32)17(29-11-14)30-5-7-31(8-6-30)36(34,35)15-3-4-16(27)28-12-15/h3-4,10-12,32-33H,5-9H2,(H2,27,28)	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	14	n/a	n/a	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein...				J Med Chem 57: 5949-64 (2014) Article DOI: 10.1021/jm5001979 BindingDB Entry DOI: 10.7270/Q2J67JJ3
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50447270 (CHEMBL3113988) Show SMILES C[C@@](O)(c1ccc(cc1)N1CCN(C[C@@H]1CN1[C@@H]2C[C@@H](O)[C@H]1COC2)S(=O)(=O)c1cccs1)C(F)(F)F |r,THB:15:16:18.19:24.22.23,20:19:16:24.22.23| Show InChI InChI=1S/C24H30F3N3O5S2/c1-23(32,24(25,26)27)16-4-6-17(7-5-16)29-9-8-28(37(33,34)22-3-2-10-36-22)12-19(29)13-30-18-11-21(31)20(30)15-35-14-18/h2-7,10,18-21,31-32H,8-9,11-15H2,1H3/t18-,19-,20-,21-,23-/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	14	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled ...				J Med Chem 57: 325-38 (2014) Article DOI: 10.1021/jm4016747 BindingDB Entry DOI: 10.7270/Q2Q241Q5
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50053971 (CHEMBL3319559) Show SMILES Cc1nc2cc(ccc2o1)-c1cc(cnc1N1CCN(CC1)S(=O)(=O)c1ccc(N)nc1)C(O)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C25H22F6N6O4S/c1-14-35-19-10-15(2-4-20(19)41-14)18-11-16(23(38,24(26,27)28)25(29,30)31)12-34-22(18)36-6-8-37(9-7-36)42(39,40)17-3-5-21(32)33-13-17/h2-5,10-13,38H,6-9H2,1H3,(H2,32,33)	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	15	n/a	n/a	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein...				J Med Chem 57: 5949-64 (2014) Article DOI: 10.1021/jm5001979 BindingDB Entry DOI: 10.7270/Q2J67JJ3
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50053978 (CHEMBL3319554) Show SMILES COc1ccc(cn1)-c1cc(cnc1N1CCN(CC1)S(=O)(=O)c1ccc(N)nc1)C(O)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C23H22F6N6O4S/c1-39-19-5-2-14(11-32-19)17-10-15(21(36,22(24,25)26)23(27,28)29)12-33-20(17)34-6-8-35(9-7-34)40(37,38)16-3-4-18(30)31-13-16/h2-5,10-13,36H,6-9H2,1H3,(H2,30,31)	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
Amgen, Inc. Curated by ChEMBL					Assay Description Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein...				J Med Chem 57: 5949-64 (2014) Article DOI: 10.1021/jm5001979 BindingDB Entry DOI: 10.7270/Q2J67JJ3
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50447269 (CHEMBL3113989) Show SMILES C[C@](O)(c1ccc(cc1)N1CCN(C[C@@H]1CN1[C@@H]2C[C@@H](O)[C@H]1COC2)S(=O)(=O)c1cccs1)C(F)(F)F |r,THB:15:16:18.19:23.22.24,20:19:16:23.22.24| Show InChI InChI=1S/C24H30F3N3O5S2/c1-23(32,24(25,26)27)16-4-6-17(7-5-16)29-9-8-28(37(33,34)22-3-2-10-36-22)12-19(29)13-30-18-11-21(31)20(30)15-35-14-18/h2-7,10,18-21,31-32H,8-9,11-15H2,1H3/t18-,19-,20-,21-,23+/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
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled ...				J Med Chem 57: 325-38 (2014) Article DOI: 10.1021/jm4016747 BindingDB Entry DOI: 10.7270/Q2Q241Q5
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50053977 (CHEMBL3319555) Show SMILES COc1cncc(c1)-c1cc(cnc1N1CCN(CC1)S(=O)(=O)c1ccc(N)nc1)C(O)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C23H22F6N6O4S/c1-39-16-8-14(10-31-12-16)18-9-15(21(36,22(24,25)26)23(27,28)29)11-33-20(18)34-4-6-35(7-5-34)40(37,38)17-2-3-19(30)32-13-17/h2-3,8-13,36H,4-7H2,1H3,(H2,30,32)	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	17	n/a	n/a	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein...				J Med Chem 57: 5949-64 (2014) Article DOI: 10.1021/jm5001979 BindingDB Entry DOI: 10.7270/Q2J67JJ3
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50053954 (CHEMBL3319531) Show SMILES Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1C#CCCO)C(O)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C21H21F6N5O4S/c22-20(23,24)19(34,21(25,26)27)15-11-14(3-1-2-10-33)18(30-12-15)31-6-8-32(9-7-31)37(35,36)16-4-5-17(28)29-13-16/h4-5,11-13,33-34H,2,6-10H2,(H2,28,29)	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	17	n/a	n/a	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein...				J Med Chem 57: 5949-64 (2014) Article DOI: 10.1021/jm5001979 BindingDB Entry DOI: 10.7270/Q2J67JJ3
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM439303 (US10633348, Compound (A-17)) Show SMILES CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4cc(NC(=O)C=C)ncn4)c3)cc2C(F)(F)F)CC1 Show InChI InChI=1S/C29H31F3N6O3/c1-4-26(39)36-25-16-27(34-18-33-25)41-24-14-20(7-6-19(24)3)28(40)35-22-9-8-21(23(15-22)29(30,31)32)17-38-12-10-37(5-2)11-13-38/h4,6-9,14-16,18H,1,5,10-13,17H2,2-3H3,(H,35,40)(H,33,34,36,39)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Dana-Farber Cancer Institute, Inc. US Patent					Assay Description The in vitro activity of the compounds described herein in inhibiting TAK1, HCK and other kinases were obtained using an Invitrogen Select Screening ...				US Patent US10633348 (2020) BindingDB Entry DOI: 10.7270/Q22Z18JR
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50054099 (CHEMBL3319539) Show SMILES Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1-c1ccoc1)C(O)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C21H19F6N5O4S/c22-20(23,24)19(33,21(25,26)27)14-9-16(13-3-8-36-12-13)18(30-10-14)31-4-6-32(7-5-31)37(34,35)15-1-2-17(28)29-11-15/h1-3,8-12,33H,4-7H2,(H2,28,29)	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	19	n/a	n/a	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein...				J Med Chem 57: 5949-64 (2014) Article DOI: 10.1021/jm5001979 BindingDB Entry DOI: 10.7270/Q2J67JJ3
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50053974 (CHEMBL3319558) Show SMILES Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1-c1ccc2ocnc2c1)C(O)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C24H20F6N6O4S/c25-23(26,27)22(37,24(28,29)30)15-10-17(14-1-3-19-18(9-14)34-13-40-19)21(33-11-15)35-5-7-36(8-6-35)41(38,39)16-2-4-20(31)32-12-16/h1-4,9-13,37H,5-8H2,(H2,31,32)	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
Amgen, Inc. Curated by ChEMBL					Assay Description Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein...				J Med Chem 57: 5949-64 (2014) Article DOI: 10.1021/jm5001979 BindingDB Entry DOI: 10.7270/Q2J67JJ3
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50053966 (CHEMBL3319560) Show SMILES CN1C(=O)Cc2cc(ccc12)-c1cc(cnc1N1CCN(CC1)S(=O)(=O)c1ccc(N)nc1)C(O)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C26H24F6N6O4S/c1-36-20-4-2-15(10-16(20)11-22(36)39)19-12-17(24(40,25(27,28)29)26(30,31)32)13-35-23(19)37-6-8-38(9-7-37)43(41,42)18-3-5-21(33)34-14-18/h2-5,10,12-14,40H,6-9,11H2,1H3,(H2,33,34)	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
Amgen, Inc. Curated by ChEMBL					Assay Description Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein...				J Med Chem 57: 5949-64 (2014) Article DOI: 10.1021/jm5001979 BindingDB Entry DOI: 10.7270/Q2J67JJ3
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50054053 (CHEMBL3319548) Show SMILES Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1-c1ccncc1)C(O)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C22H20F6N6O3S/c23-21(24,25)20(35,22(26,27)28)15-11-17(14-3-5-30-6-4-14)19(32-12-15)33-7-9-34(10-8-33)38(36,37)16-1-2-18(29)31-13-16/h1-6,11-13,35H,7-10H2,(H2,29,31)	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	21	n/a	n/a	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein...				J Med Chem 57: 5949-64 (2014) Article DOI: 10.1021/jm5001979 BindingDB Entry DOI: 10.7270/Q2J67JJ3
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50054104 (CHEMBL3319535) Show SMILES CC(C)n1cc(cn1)-c1cc(cnc1N1CCN(CC1)S(=O)(=O)c1ccc(N)nc1)C(O)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C23H25F6N7O3S/c1-14(2)36-13-15(10-33-36)18-9-16(21(37,22(24,25)26)23(27,28)29)11-32-20(18)34-5-7-35(8-6-34)40(38,39)17-3-4-19(30)31-12-17/h3-4,9-14,37H,5-8H2,1-2H3,(H2,30,31)	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	23	n/a	n/a	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein...				J Med Chem 57: 5949-64 (2014) Article DOI: 10.1021/jm5001979 BindingDB Entry DOI: 10.7270/Q2J67JJ3
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50054051 (CHEMBL3319550) Show SMILES Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1-c1cnccc1F)C(O)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C22H19F7N6O3S/c23-17-3-4-31-12-16(17)15-9-13(20(36,21(24,25)26)22(27,28)29)10-33-19(15)34-5-7-35(8-6-34)39(37,38)14-1-2-18(30)32-11-14/h1-4,9-12,36H,5-8H2,(H2,30,32)	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	24	n/a	n/a	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein...				J Med Chem 57: 5949-64 (2014) Article DOI: 10.1021/jm5001979 BindingDB Entry DOI: 10.7270/Q2J67JJ3
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50447268 (CHEMBL3113990) Show SMILES C[C@@](O)(c1ccc(cc1)N1CCN(C[C@@H]1CN1[C@H]2C[C@H](O)[C@@H]1COC2)S(=O)(=O)c1cccs1)C(F)(F)F |r,TLB:20:19:16:23.24.22,THB:15:16:18.19:23.24.22| Show InChI InChI=1S/C24H30F3N3O5S2/c1-23(32,24(25,26)27)16-4-6-17(7-5-16)29-9-8-28(37(33,34)22-3-2-10-36-22)12-19(29)13-30-18-11-21(31)20(30)15-35-14-18/h2-7,10,18-21,31-32H,8-9,11-15H2,1H3/t18-,19+,20-,21-,23+/m0/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
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled ...				J Med Chem 57: 325-38 (2014) Article DOI: 10.1021/jm4016747 BindingDB Entry DOI: 10.7270/Q2Q241Q5
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50447267 (CHEMBL3113987) Show SMILES CC(O)(c1ccc(cc1)N1CCN(C[C@@H]1CN1[C@@H]2C[C@H](O)[C@@H]1COC2)S(=O)(=O)c1cccs1)C(F)(F)F |r,TLB:20:19:16:23.22.24| Show InChI InChI=1S/C24H30F3N3O5S2/c1-23(32,24(25,26)27)16-4-6-17(7-5-16)29-9-8-28(37(33,34)22-3-2-10-36-22)12-19(29)13-30-18-11-21(31)20(30)15-35-14-18/h2-7,10,18-21,31-32H,8-9,11-15H2,1H3/t18-,19-,20+,21+,23?/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	26	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled ...				J Med Chem 57: 325-38 (2014) Article DOI: 10.1021/jm4016747 BindingDB Entry DOI: 10.7270/Q2Q241Q5
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50053957 (CHEMBL3319564) Show SMILES Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1-c1cc2ccccc2[nH]1)C(O)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C25H22F6N6O3S/c26-24(27,28)23(38,25(29,30)31)16-12-18(20-11-15-3-1-2-4-19(15)35-20)22(34-13-16)36-7-9-37(10-8-36)41(39,40)17-5-6-21(32)33-14-17/h1-6,11-14,35,38H,7-10H2,(H2,32,33)	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	27	n/a	n/a	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein...				J Med Chem 57: 5949-64 (2014) Article DOI: 10.1021/jm5001979 BindingDB Entry DOI: 10.7270/Q2J67JJ3
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM439304 (US10633348, Compound (A-2)) Show SMILES CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4cc(NC(=O)CC)ncn4)c3)cc2C(F)(F)F)CC1 Show InChI InChI=1S/C29H33F3N6O3/c1-4-26(39)36-25-16-27(34-18-33-25)41-24-14-20(7-6-19(24)3)28(40)35-22-9-8-21(23(15-22)29(30,31)32)17-38-12-10-37(5-2)11-13-38/h6-9,14-16,18H,4-5,10-13,17H2,1-3H3,(H,35,40)(H,33,34,36,39)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
Dana-Farber Cancer Institute, Inc. US Patent					Assay Description The in vitro activity of the compounds described herein in inhibiting TAK1, HCK and other kinases were obtained using an Invitrogen Select Screening ...				US Patent US10633348 (2020) BindingDB Entry DOI: 10.7270/Q22Z18JR
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50053982 (CHEMBL3319552) Show SMILES Cc1cncc(c1)-c1cc(cnc1N1CCN(CC1)S(=O)(=O)c1ccc(N)nc1)C(O)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C23H22F6N6O3S/c1-14-8-15(11-31-10-14)18-9-16(21(36,22(24,25)26)23(27,28)29)12-33-20(18)34-4-6-35(7-5-34)39(37,38)17-2-3-19(30)32-13-17/h2-3,8-13,36H,4-7H2,1H3,(H2,30,32)	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	29	n/a	n/a	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein...				J Med Chem 57: 5949-64 (2014) Article DOI: 10.1021/jm5001979 BindingDB Entry DOI: 10.7270/Q2J67JJ3
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM438001 (US10633348, Compound (A-1) | US10633348, Compound ...) Show SMILES CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4cc(NC)ncn4)c3)cc2C(F)(F)F)CC1 Show InChI InChI=1S/C27H31F3N6O2/c1-4-35-9-11-36(12-10-35)16-20-7-8-21(14-22(20)27(28,29)30)34-26(37)19-6-5-18(2)23(13-19)38-25-15-24(31-3)32-17-33-25/h5-8,13-15,17H,4,9-12,16H2,1-3H3,(H,34,37)(H,31,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
Dana-Farber Cancer Institute, Inc. US Patent					Assay Description The in vitro activity of the compounds described herein in inhibiting TAK1, HCK and other kinases were obtained using an Invitrogen Select Screening ...				US Patent US10633348 (2020) BindingDB Entry DOI: 10.7270/Q22Z18JR
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50053950 (CHEMBL3319527) Show SMILES Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1C#CC1CC1)C(O)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C22H21F6N5O3S/c23-21(24,25)20(34,22(26,27)28)16-11-15(4-3-14-1-2-14)19(31-12-16)32-7-9-33(10-8-32)37(35,36)17-5-6-18(29)30-13-17/h5-6,11-14,34H,1-2,7-10H2,(H2,29,30)	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	33	n/a	n/a	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein...				J Med Chem 57: 5949-64 (2014) Article DOI: 10.1021/jm5001979 BindingDB Entry DOI: 10.7270/Q2J67JJ3
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50053969 (CHEMBL3319561) Show SMILES Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1-c1ccc2NC(=O)Cc2c1)C(O)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C25H22F6N6O4S/c26-24(27,28)23(39,25(29,30)31)16-11-18(14-1-3-19-15(9-14)10-21(38)35-19)22(34-12-16)36-5-7-37(8-6-36)42(40,41)17-2-4-20(32)33-13-17/h1-4,9,11-13,39H,5-8,10H2,(H2,32,33)(H,35,38)	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	33	n/a	n/a	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein...				J Med Chem 57: 5949-64 (2014) Article DOI: 10.1021/jm5001979 BindingDB Entry DOI: 10.7270/Q2J67JJ3
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50053975 (CHEMBL3319557) Show SMILES Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1-c1ccc2scnc2c1)C(O)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C24H20F6N6O3S2/c25-23(26,27)22(37,24(28,29)30)15-10-17(14-1-3-19-18(9-14)34-13-40-19)21(33-11-15)35-5-7-36(8-6-35)41(38,39)16-2-4-20(31)32-12-16/h1-4,9-13,37H,5-8H2,(H2,31,32)	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	35	n/a	n/a	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein...				J Med Chem 57: 5949-64 (2014) Article DOI: 10.1021/jm5001979 BindingDB Entry DOI: 10.7270/Q2J67JJ3
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50054101 (CHEMBL3319537) Show SMILES Cc1c(cnn1C)-c1cc(cnc1N1CCN(CC1)S(=O)(=O)c1ccc(N)nc1)C(O)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C22H23F6N7O3S/c1-13-17(12-32-33(13)2)16-9-14(20(36,21(23,24)25)22(26,27)28)10-31-19(16)34-5-7-35(8-6-34)39(37,38)15-3-4-18(29)30-11-15/h3-4,9-12,36H,5-8H2,1-2H3,(H2,29,30)	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
Amgen, Inc. Curated by ChEMBL					Assay Description Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein...				J Med Chem 57: 5949-64 (2014) Article DOI: 10.1021/jm5001979 BindingDB Entry DOI: 10.7270/Q2J67JJ3
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50053979 (CHEMBL3319553) Show SMILES Cc1ccc(cn1)-c1cc(cnc1N1CCN(CC1)S(=O)(=O)c1ccc(N)nc1)C(O)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C23H22F6N6O3S/c1-14-2-3-15(11-31-14)18-10-16(21(36,22(24,25)26)23(27,28)29)12-33-20(18)34-6-8-35(9-7-34)39(37,38)17-4-5-19(30)32-13-17/h2-5,10-13,36H,6-9H2,1H3,(H2,30,32)	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
Amgen, Inc. Curated by ChEMBL					Assay Description Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein...				J Med Chem 57: 5949-64 (2014) Article DOI: 10.1021/jm5001979 BindingDB Entry DOI: 10.7270/Q2J67JJ3
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50054054 (CHEMBL3319547) Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(cnc1N1CCN(CC1)S(=O)(=O)c1ccc(N)nc1)C(O)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C24H23F6N5O5S2/c1-41(37,38)17-4-2-15(3-5-17)19-12-16(22(36,23(25,26)27)24(28,29)30)13-33-21(19)34-8-10-35(11-9-34)42(39,40)18-6-7-20(31)32-14-18/h2-7,12-14,36H,8-11H2,1H3,(H2,31,32)	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	42	n/a	n/a	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein...				J Med Chem 57: 5949-64 (2014) Article DOI: 10.1021/jm5001979 BindingDB Entry DOI: 10.7270/Q2J67JJ3
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50447266 (CHEMBL3113986) Show SMILES CC(O)(c1ccc(cc1)N1CCN(C[C@@H]1CN1[C@@H]2C[C@@H](O)[C@@H]1COC2)S(=O)(=O)c1cccs1)C(F)(F)F |r,TLB:20:19:16:23.22.24| Show InChI InChI=1S/C24H30F3N3O5S2/c1-23(32,24(25,26)27)16-4-6-17(7-5-16)29-9-8-28(37(33,34)22-3-2-10-36-22)12-19(29)13-30-18-11-21(31)20(30)15-35-14-18/h2-7,10,18-21,31-32H,8-9,11-15H2,1H3/t18-,19-,20+,21-,23?/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	44	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled ...				J Med Chem 57: 325-38 (2014) Article DOI: 10.1021/jm4016747 BindingDB Entry DOI: 10.7270/Q2Q241Q5
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50053976 (CHEMBL3319556) Show SMILES Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1-c1ccc2sccc2c1)C(O)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C25H21F6N5O3S2/c26-24(27,28)23(37,25(29,30)31)17-12-19(15-1-3-20-16(11-15)5-10-40-20)22(34-13-17)35-6-8-36(9-7-35)41(38,39)18-2-4-21(32)33-14-18/h1-5,10-14,37H,6-9H2,(H2,32,33)	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	47	n/a	n/a	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein...				J Med Chem 57: 5949-64 (2014) Article DOI: 10.1021/jm5001979 BindingDB Entry DOI: 10.7270/Q2J67JJ3
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50053958 (CHEMBL3319565) Show SMILES Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1-c1cc2ccccc2s1)C(O)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C25H21F6N5O3S2/c26-24(27,28)23(37,25(29,30)31)16-12-18(20-11-15-3-1-2-4-19(15)40-20)22(34-13-16)35-7-9-36(10-8-35)41(38,39)17-5-6-21(32)33-14-17/h1-6,11-14,37H,7-10H2,(H2,32,33)	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	48	n/a	n/a	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein...				J Med Chem 57: 5949-64 (2014) Article DOI: 10.1021/jm5001979 BindingDB Entry DOI: 10.7270/Q2J67JJ3
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50053953 (CHEMBL3319530) Show SMILES CC(C)(O)C#Cc1cc(cnc1N1CCN(CC1)S(=O)(=O)c1ccc(N)nc1)C(O)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C22H23F6N5O4S/c1-19(2,34)6-5-14-11-15(20(35,21(23,24)25)22(26,27)28)12-31-18(14)32-7-9-33(10-8-32)38(36,37)16-3-4-17(29)30-13-16/h3-4,11-13,34-35H,7-10H2,1-2H3,(H2,29,30)	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	49	n/a	n/a	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein...				J Med Chem 57: 5949-64 (2014) Article DOI: 10.1021/jm5001979 BindingDB Entry DOI: 10.7270/Q2J67JJ3
					More data for this Ligand-Target Pair

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