Compile Data Set for Download or QSAR
Found 7 Enz. Inhib. hit(s) with all data for entry = 50009914
TargetHexokinase-4(Homo sapiens (Human))
Istituto Italiano di Tecnologia

Curated by ChEMBL
LigandPNGBDBM50346026((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
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
Affinity DataKd:  830nMAssay Description:Displacement of TAFMT from human pancreatic N-terminal His6-tagged glucokinase isoform 1 expressed in Escherichia coli BL21(DE3) by stopped-flow fluo...More data for this Ligand-Target Pair
TargetHexokinase-4(Homo sapiens (Human))
Istituto Italiano di Tecnologia

Curated by ChEMBL
LigandPNGBDBM50533461(CHEMBL4483049)
Show SMILES CS(=O)(=O)c1ccc(cc1)[C@]1(C[C@H]1C1CCCCC1)C(=O)Nc1nccs1
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
Affinity DataKd:  400nMAssay Description:Displacement of TAFMT from human pancreatic N-terminal His6-tagged glucokinase isoform 1 expressed in Escherichia coli BL21(DE3) by stopped-flow fluo...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHexokinase-4(Homo sapiens (Human))
Istituto Italiano di Tecnologia

Curated by ChEMBL
LigandPNGBDBM50533462(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+
Affinity DataKd:  720nMAssay Description:Displacement of TAFMT from human pancreatic N-terminal His6-tagged glucokinase isoform 1 expressed in Escherichia coli BL21(DE3) by stopped-flow fluo...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHexokinase-4(Homo sapiens (Human))
Istituto Italiano di Tecnologia

Curated by ChEMBL
LigandPNGBDBM50533464(CHEMBL4457828)
Show SMILES C[C@@]12Cc3ccccc3[C@@H]1[C@H]2C(=O)Nc1ccc(cn1)C(O)=O
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
Affinity DataKd:  4.40E+3nMAssay Description:Displacement of TAFMT from human pancreatic N-terminal His6-tagged glucokinase isoform 1 expressed in Escherichia coli BL21(DE3) by stopped-flow fluo...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHexokinase-4(Homo sapiens (Human))
Istituto Italiano di Tecnologia

Curated by ChEMBL
LigandPNGBDBM34071(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)
Affinity DataKd:  360nMAssay Description:Binding affinity to human pancreatic N-terminal His6-tagged glucokinase isoform 1 expressed in Escherichia coli BL21(DE3) by stopped-flow fluorometri...More data for this Ligand-Target Pair
TargetHexokinase-4(Homo sapiens (Human))
Istituto Italiano di Tecnologia

Curated by ChEMBL
LigandPNGBDBM50320996(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
Affinity DataKd:  3.30E+3nMAssay Description:Displacement of TAFMT from human pancreatic N-terminal His6-tagged glucokinase isoform 1 expressed in Escherichia coli BL21(DE3) by stopped-flow fluo...More data for this Ligand-Target Pair
TargetHexokinase-4(Homo sapiens (Human))
Istituto Italiano di Tecnologia

Curated by ChEMBL
LigandPNGBDBM50533463(CHEMBL4522750)
Show SMILES C[C@]12[C@H](Cc3ccccc13)[C@H]2C(=O)Nc1ccc(cn1)C(O)=O
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
Affinity DataKd:  2.00E+3nMAssay Description:Displacement of TAFMT from human pancreatic N-terminal His6-tagged glucokinase isoform 1 expressed in Escherichia coli BL21(DE3) by stopped-flow fluo...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid