Compile Data Set for Download or QSAR

Found 509 hits with Last Name = 'ashton' and Initial = 'ks'   

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
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
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM50312752 ((S)-N1-(5-(isoquinolin-6-yl)-1,3,4-thiadiazol-2-yl...) Show SMILES N[C@H](CNc1nnc(s1)-c1ccc2cnccc2c1)Cc1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C21H18F3N5S/c22-21(23,24)17-5-1-13(2-6-17)9-18(25)12-27-20-29-28-19(30-20)15-3-4-16-11-26-8-7-14(16)10-15/h1-8,10-11,18H,9,12,25H2,(H,27,29)/t18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of AKT1				Bioorg Med Chem Lett 21: 5191-6 (2011) Article DOI: 10.1016/j.bmcl.2011.07.056 BindingDB Entry DOI: 10.7270/Q21G0MNQ
					More data for this Ligand-Target Pair
Glucokinase regulatory protein (Homo sapiens (Human))	BDBM50500213 (CHEMBL3746243) Show SMILES CC(C)(O)c1ccnc(c1)-c1cccc2cc(sc12)[C@H](NS(=O)(=O)C1CC1)c1c(Cl)cnc(N)c1F |r| Show InChI InChI=1S/C25H24ClFN4O3S2/c1-25(2,32)14-8-9-29-18(11-14)16-5-3-4-13-10-19(35-23(13)16)22(31-36(33,34)15-6-7-15)20-17(26)12-30-24(28)21(20)27/h3-5,8-12,15,22,31-32H,6-7H2,1-2H3,(H2,28,30)/t22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	3.80	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Curated by ChEMBL					Assay Description Binding affinity to human biotinylated AviTag GKRP assessed as inhibition of protein interaction with fluorescein tagged human glucokinase by AlphaSc...				J Med Chem 58: 9663-79 (2015) Article DOI: 10.1021/acs.jmedchem.5b01367 BindingDB Entry DOI: 10.7270/Q27M0BZP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Glucokinase regulatory protein (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 Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB 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 biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by A...				J Med Chem 57: 3094-116 (2014) Article DOI: 10.1021/jm5000497 BindingDB Entry DOI: 10.7270/Q2V126BF
					More data for this Ligand-Target Pair				3D Structure (crystal)
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
Glucokinase regulatory protein (Homo sapiens (Human))	BDBM50009124 (CHEMBL3237987) Show SMILES CC#CCC(O)(c1ccc(cc1)N1CCN(C[C@@H]1C#CC)S(=O)(=O)c1ccc(N)nc1)C(F)(F)F |r| Show InChI InChI=1S/C24H25F3N4O3S/c1-3-5-13-23(32,24(25,26)27)18-7-9-19(10-8-18)31-15-14-30(17-20(31)6-4-2)35(33,34)21-11-12-22(28)29-16-21/h7-12,16,20,32H,13-15,17H2,1-2H3,(H2,28,29)/t20-,23?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by A...				J Med Chem 57: 3094-116 (2014) Article DOI: 10.1021/jm5000497 BindingDB Entry DOI: 10.7270/Q2V126BF
					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))	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))	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))	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))	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
Glucokinase regulatory protein (Homo sapiens (Human))	BDBM50009116 (CHEMBL3237981) Show SMILES CC#C[C@H]1CN(CCN1c1ccc(cc1)[C@@](O)(CO)C(F)(F)F)S(=O)(=O)c1ccc(N)nc1 |r| Show InChI InChI=1S/C21H23F3N4O4S/c1-2-3-17-13-27(33(31,32)18-8-9-19(25)26-12-18)10-11-28(17)16-6-4-15(5-7-16)20(30,14-29)21(22,23)24/h4-9,12,17,29-30H,10-11,13-14H2,1H3,(H2,25,26)/t17-,20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by A...				J Med Chem 57: 3094-116 (2014) Article DOI: 10.1021/jm5000497 BindingDB Entry DOI: 10.7270/Q2V126BF
					More data for this Ligand-Target Pair
Glucokinase regulatory protein (Homo sapiens (Human))	BDBM50009122 (CHEMBL3237986) Show SMILES CC#C[C@H]1CN(CCN1c1ccc(cc1)C(O)(CC#C)C(F)(F)F)S(=O)(=O)c1ccc(N)nc1 |r| Show InChI InChI=1S/C23H23F3N4O3S/c1-3-5-19-16-29(34(32,33)20-10-11-21(27)28-15-20)13-14-30(19)18-8-6-17(7-9-18)22(31,12-4-2)23(24,25)26/h2,6-11,15,19,31H,12-14,16H2,1H3,(H2,27,28)/t19-,22?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by A...				J Med Chem 57: 3094-116 (2014) Article DOI: 10.1021/jm5000497 BindingDB Entry DOI: 10.7270/Q2V126BF
					More data for this Ligand-Target Pair
Glucokinase regulatory protein (Homo sapiens (Human))	BDBM50500210 (CHEMBL3745887) Show SMILES CC(C)(O)c1ccnc(c1)-c1cccc2cc(sc12)[C@H](NS(=O)(=O)C1CC1)c1nc(N)ccc1Cl |r| Show InChI InChI=1S/C25H25ClN4O3S2/c1-25(2,31)15-10-11-28-19(13-15)17-5-3-4-14-12-20(34-24(14)17)23(30-35(32,33)16-6-7-16)22-18(26)8-9-21(27)29-22/h3-5,8-13,16,23,30-31H,6-7H2,1-2H3,(H2,27,29)/t23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Curated by ChEMBL					Assay Description Binding affinity to human biotinylated AviTag GKRP assessed as inhibition of protein interaction with fluorescein tagged human glucokinase by AlphaSc...				J Med Chem 58: 9663-79 (2015) Article DOI: 10.1021/acs.jmedchem.5b01367 BindingDB Entry DOI: 10.7270/Q27M0BZP
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM50352815 (CHEMBL1823655) Show SMILES Clc1ccc(cc1Cl)[C@H](NC(=O)c1ccc2cnccc2c1)C1CNC1 |r| Show InChI InChI=1S/C20H17Cl2N3O/c21-17-4-3-13(8-18(17)22)19(16-10-24-11-16)25-20(26)14-1-2-15-9-23-6-5-12(15)7-14/h1-9,16,19,24H,10-11H2,(H,25,26)/t19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE 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 AKT1				Bioorg Med Chem Lett 21: 5191-6 (2011) Article DOI: 10.1016/j.bmcl.2011.07.056 BindingDB Entry DOI: 10.7270/Q21G0MNQ
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM50352823 (CHEMBL1823663) Show SMILES CN1CC(C1)[C@@H](NC(=O)c1ccc2cnccc2c1)c1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C21H19Cl2N3O/c1-26-11-17(12-26)20(14-4-5-18(22)19(23)9-14)25-21(27)15-2-3-16-10-24-7-6-13(16)8-15/h2-10,17,20H,11-12H2,1H3,(H,25,27)/t20-/m0/s1	PDB UniProtKB/SwissProt 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 AKT1				Bioorg Med Chem Lett 21: 5191-6 (2011) Article DOI: 10.1016/j.bmcl.2011.07.056 BindingDB Entry DOI: 10.7270/Q21G0MNQ
					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
GTPase KRas (Homo sapiens (Human))	BDBM50514386 (CHEMBL4456801) Show SMILES CC(C)c1ccccc1-n1c2cc(c(Cl)cc2c(nc1=O)N1CCN(CC1)C(=O)C=C)-c1c(C)ccc2[nH]ncc12 |(61.07,-56.45,;62.4,-57.23,;62.4,-58.77,;63.74,-56.45,;65.08,-57.23,;66.41,-56.46,;66.41,-54.91,;65.08,-54.15,;63.75,-54.91,;62.41,-54.15,;62.41,-52.62,;63.75,-51.84,;63.74,-50.29,;62.4,-49.53,;62.4,-47.99,;61.07,-50.3,;61.08,-51.84,;59.75,-52.61,;59.74,-54.14,;61.07,-54.91,;59.73,-55.67,;58.42,-51.83,;58.43,-50.29,;57.11,-49.52,;55.77,-50.27,;55.76,-51.82,;57.1,-52.6,;54.44,-49.5,;54.45,-47.96,;53.1,-50.25,;51.77,-49.48,;65.07,-49.52,;65.06,-47.99,;63.72,-47.24,;66.38,-47.22,;67.72,-47.99,;67.72,-49.52,;68.86,-50.54,;68.24,-51.94,;66.72,-51.79,;66.39,-50.29,)| Show InChI InChI=1S/C32H31ClN6O2/c1-5-29(40)37-12-14-38(15-13-37)31-23-16-25(33)22(30-20(4)10-11-26-24(30)18-34-36-26)17-28(23)39(32(41)35-31)27-9-7-6-8-21(27)19(2)3/h5-11,16-19H,1,12-15H2,2-4H3,(H,34,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimu...				J Med Chem 63: 52-65 (2020) Article DOI: 10.1021/acs.jmedchem.9b01180 BindingDB Entry DOI: 10.7270/Q2SQ93Q2
					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
Glucokinase regulatory protein (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 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 biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by A...				J Med Chem 57: 3094-116 (2014) Article DOI: 10.1021/jm5000497 BindingDB Entry DOI: 10.7270/Q2V126BF
					More data for this Ligand-Target Pair
Glucokinase regulatory protein (Homo sapiens (Human))	BDBM50448558 (CHEMBL3127349) Show SMILES C[C@H]1COCCN1C[C@H]1CN(CCN1c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1cccs1 |r| Show InChI InChI=1S/C23H27F6N3O4S2/c1-16-15-36-11-10-30(16)13-19-14-31(38(34,35)20-3-2-12-37-20)8-9-32(19)18-6-4-17(5-7-18)21(33,22(24,25)26)23(27,28)29/h2-7,12,16,19,33H,8-11,13-15H2,1H3/t16-,19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.70	n/a	n/a	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description Inhibition of biotin-tagged human GKRP-fluorescein-tagged human GK interaction preincubated for 20 mins followed by fluorescein-tagged human GK addit...				J Med Chem 57: 309-24 (2014) Article DOI: 10.1021/jm4016735 BindingDB Entry DOI: 10.7270/Q2KW5HJ4
					More data for this Ligand-Target Pair
Glucokinase regulatory protein (Homo sapiens (Human))	BDBM50009107 (CHEMBL3238309) Show SMILES CC#C[C@H]1CN(CCN1c1ccc(cn1)C(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(N)nc1 |r| Show InChI InChI=1S/C20H19F6N5O3S/c1-2-3-14-12-30(35(33,34)15-5-6-16(27)28-11-15)8-9-31(14)17-7-4-13(10-29-17)18(32,19(21,22)23)20(24,25)26/h4-7,10-11,14,32H,8-9,12H2,1H3,(H2,27,28)/t14-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by A...				J Med Chem 57: 3094-116 (2014) Article DOI: 10.1021/jm5000497 BindingDB Entry DOI: 10.7270/Q2V126BF
					More data for this Ligand-Target Pair
Glucokinase regulatory protein (Homo sapiens (Human))	BDBM50009155 (CHEMBL3238310) Show SMILES CC#C[C@H]1CN(CCN1c1ncc(cn1)C(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(N)nc1 |r| Show InChI InChI=1S/C19H18F6N6O3S/c1-2-3-13-11-30(35(33,34)14-4-5-15(26)27-10-14)6-7-31(13)16-28-8-12(9-29-16)17(32,18(20,21)22)19(23,24)25/h4-5,8-10,13,32H,6-7,11H2,1H3,(H2,26,27)/t13-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by A...				J Med Chem 57: 3094-116 (2014) Article DOI: 10.1021/jm5000497 BindingDB Entry DOI: 10.7270/Q2V126BF
					More data for this Ligand-Target Pair
Glucokinase regulatory protein (Homo sapiens (Human))	BDBM50500200 (CHEMBL3746444) Show SMILES CC(C)(O)c1ccnc(c1)-c1cccc2cc(sc12)[C@H](NS(=O)(=O)C1CC1)c1nc(N)c(F)cc1Cl |r| Show InChI InChI=1S/C25H24ClFN4O3S2/c1-25(2,32)14-8-9-29-19(11-14)16-5-3-4-13-10-20(35-23(13)16)22(31-36(33,34)15-6-7-15)21-17(26)12-18(27)24(28)30-21/h3-5,8-12,15,22,31-32H,6-7H2,1-2H3,(H2,28,30)/t22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Curated by ChEMBL					Assay Description Binding affinity to human biotinylated AviTag GKRP assessed as inhibition of protein interaction with fluorescein tagged human glucokinase by AlphaSc...				J Med Chem 58: 9663-79 (2015) Article DOI: 10.1021/acs.jmedchem.5b01367 BindingDB Entry DOI: 10.7270/Q27M0BZP
					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))	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
GTPase KRas (Homo sapiens (Human))	BDBM50514393 (CHEMBL4539214) Show SMILES CC(C)c1nccc(C)c1-n1c2nc(c(Cl)cc2c(nc1=O)N1CCN(C[C@@H]1C)C(=O)C=C)-c1c(O)cccc1F |r,wU:27.31,(30.05,-14.2,;31.38,-14.97,;31.39,-16.5,;32.71,-14.19,;34.04,-14.96,;35.37,-14.18,;35.36,-12.64,;34.03,-11.88,;34.01,-10.35,;32.7,-12.65,;31.37,-11.89,;31.36,-10.36,;32.71,-9.58,;32.7,-8.03,;31.36,-7.26,;31.36,-5.72,;30.03,-8.03,;30.03,-9.58,;28.7,-10.35,;28.7,-11.88,;30.03,-12.65,;28.69,-13.41,;27.37,-9.57,;27.38,-8.03,;26.06,-7.25,;24.72,-8.01,;24.71,-9.56,;26.05,-10.34,;26.04,-11.88,;23.39,-7.23,;23.4,-5.69,;22.05,-7.99,;20.71,-7.21,;34.03,-7.26,;35.37,-8.02,;35.37,-9.56,;36.7,-7.25,;36.7,-5.71,;35.35,-4.94,;34.02,-5.72,;32.68,-4.95,)| Show InChI InChI=1S/C30H30ClFN6O3/c1-6-23(40)36-12-13-37(18(5)15-36)28-19-14-20(31)26(24-21(32)8-7-9-22(24)39)34-29(19)38(30(41)35-28)27-17(4)10-11-33-25(27)16(2)3/h6-11,14,16,18,39H,1,12-13,15H2,2-5H3/t18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimu...				J Med Chem 63: 52-65 (2020) Article DOI: 10.1021/acs.jmedchem.9b01180 BindingDB Entry DOI: 10.7270/Q2SQ93Q2
					More data for this Ligand-Target Pair
Glucokinase regulatory protein (Homo sapiens (Human))	BDBM50448559 (CHEMBL3127352) 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 Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description Inhibition of biotin-tagged human GKRP-fluorescein-tagged human GK interaction preincubated for 20 mins followed by fluorescein-tagged human GK addit...				J Med Chem 57: 309-24 (2014) Article DOI: 10.1021/jm4016735 BindingDB Entry DOI: 10.7270/Q2KW5HJ4
					More data for this Ligand-Target Pair
Glucokinase regulatory protein (Homo sapiens (Human))	BDBM50009110 (CHEMBL3238307) Show SMILES CC#C[C@H]1CN(CCN1c1ccc(cn1)[C@@](C)(O)C(F)(F)F)S(=O)(=O)c1ccc(N)nc1 |r| Show InChI InChI=1S/C20H22F3N5O3S/c1-3-4-15-13-27(32(30,31)16-6-7-17(24)25-12-16)9-10-28(15)18-8-5-14(11-26-18)19(2,29)20(21,22)23/h5-8,11-12,15,29H,9-10,13H2,1-2H3,(H2,24,25)/t15-,19+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by A...				J Med Chem 57: 3094-116 (2014) Article DOI: 10.1021/jm5000497 BindingDB Entry DOI: 10.7270/Q2V126BF
					More data for this Ligand-Target Pair
Glucokinase regulatory protein (Homo sapiens (Human))	BDBM50009118 (CHEMBL3238313) Show SMILES CC#C[C@H]1CN(CCN1c1ccc(cn1)[C@](O)(CO)C(F)(F)F)S(=O)(=O)c1ccc(N)nc1 |r| Show InChI InChI=1S/C20H22F3N5O4S/c1-2-3-15-12-27(33(31,32)16-5-6-17(24)25-11-16)8-9-28(15)18-7-4-14(10-26-18)19(30,13-29)20(21,22)23/h4-7,10-11,15,29-30H,8-9,12-13H2,1H3,(H2,24,25)/t15-,19+/m0/s1	PDB MMDB 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	13	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by A...				J Med Chem 57: 3094-116 (2014) Article DOI: 10.1021/jm5000497 BindingDB Entry DOI: 10.7270/Q2V126BF
					More data for this Ligand-Target Pair
Glucokinase regulatory protein (Homo sapiens (Human))	BDBM50009111 (CHEMBL3238308) Show SMILES CC#C[C@H]1CN(CCN1c1ccc(cn1)[C@](C)(O)C(F)(F)F)S(=O)(=O)c1ccc(N)nc1 |r| Show InChI InChI=1S/C20H22F3N5O3S/c1-3-4-15-13-27(32(30,31)16-6-7-17(24)25-12-16)9-10-28(15)18-8-5-14(11-26-18)19(2,29)20(21,22)23/h5-8,11-12,15,29H,9-10,13H2,1-2H3,(H2,24,25)/t15-,19-/m0/s1	PDB MMDB 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	13	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by A...				J Med Chem 57: 3094-116 (2014) Article DOI: 10.1021/jm5000497 BindingDB Entry DOI: 10.7270/Q2V126BF
					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))	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))	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
Glucokinase regulatory protein (Homo sapiens (Human))	BDBM50009121 (CHEMBL3237985) Show SMILES COCC(O)(c1ccc(cc1)N1CCN(C[C@@H]1C#CC)S(=O)(=O)c1ccc(N)nc1)C(F)(F)F |r| Show InChI InChI=1S/C22H25F3N4O4S/c1-3-4-18-14-28(34(31,32)19-9-10-20(26)27-13-19)11-12-29(18)17-7-5-16(6-8-17)21(30,15-33-2)22(23,24)25/h5-10,13,18,30H,11-12,14-15H2,1-2H3,(H2,26,27)/t18-,21?/m0/s1	PDB MMDB 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	16	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by A...				J Med Chem 57: 3094-116 (2014) Article DOI: 10.1021/jm5000497 BindingDB Entry DOI: 10.7270/Q2V126BF
					More data for this Ligand-Target Pair
Glucokinase regulatory protein (Homo sapiens (Human))	BDBM50500205 (CHEMBL3746456) Show SMILES Clc1ccccc1[C@@H](NS(=O)(=O)c1ccc2OCCCOc2c1)c1cc2ccccc2s1 |r| Show InChI InChI=1S/C24H20ClNO4S2/c25-19-8-3-2-7-18(19)24(23-14-16-6-1-4-9-22(16)31-23)26-32(27,28)17-10-11-20-21(15-17)30-13-5-12-29-20/h1-4,6-11,14-15,24,26H,5,12-13H2/t24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Curated by ChEMBL					Assay Description Binding affinity to human biotinylated AviTag GKRP assessed as inhibition of protein interaction with fluorescein tagged human glucokinase by AlphaSc...				J Med Chem 58: 9663-79 (2015) Article DOI: 10.1021/acs.jmedchem.5b01367 BindingDB Entry DOI: 10.7270/Q27M0BZP
					More data for this Ligand-Target Pair				3D Structure (crystal)
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
Glucokinase regulatory protein (Homo sapiens (Human))	BDBM50009104 (CHEMBL3238303) Show SMILES CC#C[C@H]1CN(CCN1c1ccc(cc1)[S@](=N)(=O)C(F)(F)F)S(=O)(=O)c1ccc(N)nc1 |r| Show InChI InChI=1S/C19H20F3N5O3S2/c1-2-3-15-13-26(32(29,30)17-8-9-18(23)25-12-17)10-11-27(15)14-4-6-16(7-5-14)31(24,28)19(20,21)22/h4-9,12,15,24H,10-11,13H2,1H3,(H2,23,25)/t15-,31-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB 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 biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by A...				J Med Chem 57: 3094-116 (2014) Article DOI: 10.1021/jm5000497 BindingDB Entry DOI: 10.7270/Q2V126BF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Glucokinase regulatory protein (Homo sapiens (Human))	BDBM50009109 (CHEMBL3238306) Show SMILES CC#C[C@H]1CN(CCN1c1ccc(cn1)C(C)(O)C(F)(F)F)S(=O)(=O)c1ccc(N)nc1 |r| Show InChI InChI=1S/C20H22F3N5O3S/c1-3-4-15-13-27(32(30,31)16-6-7-17(24)25-12-16)9-10-28(15)18-8-5-14(11-26-18)19(2,29)20(21,22)23/h5-8,11-12,15,29H,9-10,13H2,1-2H3,(H2,24,25)/t15-,19?/m0/s1	PDB MMDB 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	18	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by A...				J Med Chem 57: 3094-116 (2014) Article DOI: 10.1021/jm5000497 BindingDB Entry DOI: 10.7270/Q2V126BF
					More data for this Ligand-Target Pair
Glucokinase regulatory protein (Homo sapiens (Human))	BDBM50500201 (CHEMBL3746034) Show SMILES CC(C)(O)c1ccnc(c1)-c1cccc2cc(sc12)[C@H](NS(=O)(=O)C1CC1)c1nc(N)ncc1Cl |r| Show InChI InChI=1S/C24H24ClN5O3S2/c1-24(2,31)14-8-9-27-18(11-14)16-5-3-4-13-10-19(34-22(13)16)21(30-35(32,33)15-6-7-15)20-17(25)12-28-23(26)29-20/h3-5,8-12,15,21,30-31H,6-7H2,1-2H3,(H2,26,28,29)/t21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Curated by ChEMBL					Assay Description Binding affinity to human biotinylated AviTag GKRP assessed as inhibition of protein interaction with fluorescein tagged human glucokinase by AlphaSc...				J Med Chem 58: 9663-79 (2015) Article DOI: 10.1021/acs.jmedchem.5b01367 BindingDB Entry DOI: 10.7270/Q27M0BZP
					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

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