Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with all data for entry = 50009914   

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))	BDBM50346026 ((R)-2-(3-chloro-4-(methylsulfonyl)phenyl)-3-((R)-3...) Show SMILES CS(=O)(=O)c1ccc(cc1Cl)[C@@H](C[C@H]1CCC(=O)C1)C(=O)Nc1cnccn1 |r| Show InChI InChI=1S/C19H20ClN3O4S/c1-28(26,27)17-5-3-13(10-16(17)20)15(9-12-2-4-14(24)8-12)19(25)23-18-11-21-6-7-22-18/h3,5-7,10-12,15H,2,4,8-9H2,1H3,(H,22,23,25)/t12-,15+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	830	n/a	n/a	n/a	n/a	n/a
Istituto Italiano di Tecnologia Curated by ChEMBL					Assay Description Displacement of TAFMT from human pancreatic N-terminal His6-tagged glucokinase isoform 1 expressed in Escherichia coli BL21(DE3) by stopped-flow fluo...				J Med Chem 59: 7167-76 (2016) Article DOI: 10.1021/acs.jmedchem.6b00632 BindingDB Entry DOI: 10.7270/Q2Z60SHM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Hexokinase-4 (Homo sapiens (Human))	BDBM50533461 (CHEMBL4483049) Show SMILES CS(=O)(=O)c1ccc(cc1)[C@]1(C[C@H]1C1CCCCC1)C(=O)Nc1nccs1 |r| Show InChI InChI=1S/C20H24N2O3S2/c1-27(24,25)16-9-7-15(8-10-16)20(18(23)22-19-21-11-12-26-19)13-17(20)14-5-3-2-4-6-14/h7-12,14,17H,2-6,13H2,1H3,(H,21,22,23)/t17-,20-/m0/s1	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	n/a	400	n/a	n/a	n/a	n/a	n/a
Istituto Italiano di Tecnologia Curated by ChEMBL					Assay Description Displacement of TAFMT from human pancreatic N-terminal His6-tagged glucokinase isoform 1 expressed in Escherichia coli BL21(DE3) by stopped-flow fluo...				J Med Chem 59: 7167-76 (2016) Article DOI: 10.1021/acs.jmedchem.6b00632 BindingDB Entry DOI: 10.7270/Q2Z60SHM
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50533462 (CHEMBL4534484) Show SMILES CC(C)Oc1cc(OC(C)C)cc(c1)C(=O)Nc1ccc(\C=C\C(O)=O)cn1 Show InChI InChI=1S/C21H24N2O5/c1-13(2)27-17-9-16(10-18(11-17)28-14(3)4)21(26)23-19-7-5-15(12-22-19)6-8-20(24)25/h5-14H,1-4H3,(H,24,25)(H,22,23,26)/b8-6+	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	n/a	720	n/a	n/a	n/a	n/a	n/a
Istituto Italiano di Tecnologia Curated by ChEMBL					Assay Description Displacement of TAFMT from human pancreatic N-terminal His6-tagged glucokinase isoform 1 expressed in Escherichia coli BL21(DE3) by stopped-flow fluo...				J Med Chem 59: 7167-76 (2016) Article DOI: 10.1021/acs.jmedchem.6b00632 BindingDB Entry DOI: 10.7270/Q2Z60SHM
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50533464 (CHEMBL4457828) Show SMILES [H][C@@]12[C@@H](C(=O)Nc3ccc(cn3)C(O)=O)[C@]1(C)Cc1ccccc21 |r| Show InChI InChI=1S/C18H16N2O3/c1-18-8-10-4-2-3-5-12(10)14(18)15(18)16(21)20-13-7-6-11(9-19-13)17(22)23/h2-7,9,14-15H,8H2,1H3,(H,22,23)(H,19,20,21)/t14-,15+,18-/m1/s1	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	n/a	4.40E+3	n/a	n/a	n/a	n/a	n/a
Istituto Italiano di Tecnologia Curated by ChEMBL					Assay Description Displacement of TAFMT from human pancreatic N-terminal His6-tagged glucokinase isoform 1 expressed in Escherichia coli BL21(DE3) by stopped-flow fluo...				J Med Chem 59: 7167-76 (2016) Article DOI: 10.1021/acs.jmedchem.6b00632 BindingDB Entry DOI: 10.7270/Q2Z60SHM
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM34071 (benzamide derivative, 6) Show SMILES Cn1ccnc1Sc1cc(C(=O)Nc2nccs2)c(N)cc1F Show InChI InChI=1S/C14H12FN5OS2/c1-20-4-2-18-14(20)23-11-6-8(10(16)7-9(11)15)12(21)19-13-17-3-5-22-13/h2-7H,16H2,1H3,(H,17,19,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	n/a	360	n/a	n/a	n/a	n/a	n/a
Istituto Italiano di Tecnologia Curated by ChEMBL					Assay Description Binding affinity to human pancreatic N-terminal His6-tagged glucokinase isoform 1 expressed in Escherichia coli BL21(DE3) by stopped-flow fluorometri...				J Med Chem 59: 7167-76 (2016) Article DOI: 10.1021/acs.jmedchem.6b00632 BindingDB Entry DOI: 10.7270/Q2Z60SHM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Hexokinase-4 (Homo sapiens (Human))	BDBM50320996 (6-(3-((S)-1-methoxypropan-2-yloxy)-5-((S)-1-phenyl...) Show SMILES COC[C@H](C)Oc1cc(O[C@@H](C)Cc2ccccc2)cc(c1)C(=O)Nc1ccc(cn1)C(O)=O Show InChI InChI=1S/C26H28N2O6/c1-17(11-19-7-5-4-6-8-19)33-22-12-21(13-23(14-22)34-18(2)16-32-3)25(29)28-24-10-9-20(15-27-24)26(30)31/h4-10,12-15,17-18H,11,16H2,1-3H3,(H,30,31)(H,27,28,29)/t17-,18-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	3.30E+3	n/a	n/a	n/a	n/a	n/a
Istituto Italiano di Tecnologia Curated by ChEMBL					Assay Description Displacement of TAFMT from human pancreatic N-terminal His6-tagged glucokinase isoform 1 expressed in Escherichia coli BL21(DE3) by stopped-flow fluo...				J Med Chem 59: 7167-76 (2016) Article DOI: 10.1021/acs.jmedchem.6b00632 BindingDB Entry DOI: 10.7270/Q2Z60SHM
					More data for this Ligand-Target Pair
Hexokinase-4 (Homo sapiens (Human))	BDBM50533463 (CHEMBL4522750) Show SMILES [H][C@]12Cc3ccccc3[C@@]1(C)[C@@H]2C(=O)Nc1ccc(cn1)C(O)=O |r| Show InChI InChI=1S/C18H16N2O3/c1-18-12-5-3-2-4-10(12)8-13(18)15(18)16(21)20-14-7-6-11(9-19-14)17(22)23/h2-7,9,13,15H,8H2,1H3,(H,22,23)(H,19,20,21)/t13-,15+,18-/m1/s1	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	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a
Istituto Italiano di Tecnologia Curated by ChEMBL					Assay Description Displacement of TAFMT from human pancreatic N-terminal His6-tagged glucokinase isoform 1 expressed in Escherichia coli BL21(DE3) by stopped-flow fluo...				J Med Chem 59: 7167-76 (2016) Article DOI: 10.1021/acs.jmedchem.6b00632 BindingDB Entry DOI: 10.7270/Q2Z60SHM
					More data for this Ligand-Target Pair