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Compile Data Set for Download or QSAR

Found 21 hits Enz. Inhib. hit(s) with Target = 'Phosphoenolpyruvate carboxykinase cytosolic'   
Target
(Institution)
LigandTarget
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
pHTemp
°C
Phosphoenolpyruvate carboxykinase cytosolic


(Homo sapiens)
BDBM50214016
PNG
(CHEMBL243342 | N-(4-((1-(2-fluorobenzyl)-3-(cyclop...)
Show SMILES Cc1nc(N)sc1S(=O)(=O)Nc1ccc(Cc2nc3n(CC4CC4)c(=O)n(Cc4ccccc4F)c(=O)c3[nH]2)cc1
Show InChI InChI=1S/C27H26FN7O4S2/c1-15-25(40-26(29)30-15)41(38,39)33-19-10-8-16(9-11-19)12-21-31-22-23(32-21)34(13-17-6-7-17)27(37)35(24(22)36)14-18-4-2-3-5-20(18)28/h2-5,8-11,17,33H,6-7,12-14H2,1H3,(H2,29,30)(H,31,32)
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n/an/a 230n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of human cPEPCK


Citation and Details
More data for this
Ligand-Target Pair
Phosphoenolpyruvate carboxykinase cytosolic


(Homo sapiens)
BDBM50214007
PNG
(CHEMBL394621 | N-(4-((1-(2-fluorobenzyl)-3-(cyclop...)
Show SMILES Cc1nn(C)cc1S(=O)(=O)Nc1ccc(Cc2nc3n(CC4CC4)c(=O)n(Cc4ccccc4F)c(=O)c3[nH]2)cc1
Show InChI InChI=1S/C28H28FN7O4S/c1-17-23(16-34(2)32-17)41(39,40)33-21-11-9-18(10-12-21)13-24-30-25-26(31-24)35(14-19-7-8-19)28(38)36(27(25)37)15-20-5-3-4-6-22(20)29/h3-6,9-12,16,19,33H,7-8,13-15H2,1-2H3,(H,30,31)
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n/an/a 240n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of human cPEPCK


Citation and Details
More data for this
Ligand-Target Pair
Phosphoenolpyruvate carboxykinase cytosolic


(Homo sapiens)
BDBM50214001
PNG
(CHEMBL389494 | N-(4-((1-(2-fluorobenzyl)-3-(cyclop...)
Show SMILES Cc1nn(C)c(Cl)c1S(=O)(=O)Nc1ccc(Cc2nc3n(CC4CC4)c(=O)n(Cc4ccccc4F)c(=O)c3[nH]2)cc1
Show InChI InChI=1S/C28H27ClFN7O4S/c1-16-24(25(29)35(2)33-16)42(40,41)34-20-11-9-17(10-12-20)13-22-31-23-26(32-22)36(14-18-7-8-18)28(39)37(27(23)38)15-19-5-3-4-6-21(19)30/h3-6,9-12,18,34H,7-8,13-15H2,1-2H3,(H,31,32)
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n/an/a 290n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of human cPEPCK


Citation and Details
More data for this
Ligand-Target Pair
Phosphoenolpyruvate carboxykinase cytosolic


(Homo sapiens)
BDBM50214008
PNG
(CHEMBL243343 | N-(4-((1-(2-fluorobenzyl)-3-(cyclop...)
Show SMILES Cc1nc(cn1C)S(=O)(=O)Nc1ccc(Cc2nc3n(CC4CC4)c(=O)n(Cc4ccccc4F)c(=O)c3[nH]2)cc1
Show InChI InChI=1S/C28H28FN7O4S/c1-17-30-24(16-34(17)2)41(39,40)33-21-11-9-18(10-12-21)13-23-31-25-26(32-23)35(14-19-7-8-19)28(38)36(27(25)37)15-20-5-3-4-6-22(20)29/h3-6,9-12,16,19,33H,7-8,13-15H2,1-2H3,(H,31,32)
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n/an/a 340n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of human cPEPCK


Citation and Details
More data for this
Ligand-Target Pair
Phosphoenolpyruvate carboxykinase cytosolic


(Homo sapiens)
BDBM50214003
PNG
(CHEMBL243134 | N-(4-((1-(2-fluorobenzyl)-3-(cyclop...)
Show SMILES Cn1cc(cn1)S(=O)(=O)Nc1ccc(Cc2nc3n(CC4CC4)c(=O)n(Cc4ccccc4F)c(=O)c3[nH]2)cc1
Show InChI InChI=1S/C27H26FN7O4S/c1-33-16-21(13-29-33)40(38,39)32-20-10-8-17(9-11-20)12-23-30-24-25(31-23)34(14-18-6-7-18)27(37)35(26(24)36)15-19-4-2-3-5-22(19)28/h2-5,8-11,13,16,18,32H,6-7,12,14-15H2,1H3,(H,30,31)
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n/an/a 390n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of human cPEPCK


Citation and Details
More data for this
Ligand-Target Pair
Phosphoenolpyruvate carboxykinase cytosolic


(Homo sapiens)
BDBM50214000
PNG
(CHEMBL243180 | N-(4-((1-(2-fluorobenzyl)-3-(cyclop...)
Show SMILES Fc1ccccc1Cn1c(=O)n(CC2CC2)c2nc(Cc3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)[nH]c2c1=O
Show InChI InChI=1S/C32H27FN6O4S/c33-25-8-2-1-5-23(25)19-39-31(40)29-30(38(32(39)41)18-21-10-11-21)36-27(35-29)17-20-12-14-24(15-13-20)37-44(42,43)26-9-3-6-22-7-4-16-34-28(22)26/h1-9,12-16,21,37H,10-11,17-19H2,(H,35,36)
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n/an/a 450n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of human cPEPCK


Citation and Details
More data for this
Ligand-Target Pair
Phosphoenolpyruvate carboxykinase cytosolic


(Homo sapiens)
BDBM50214004
PNG
(CHEMBL243116 | N-(4-((1-(2-fluorobenzyl)-3-butyl-2...)
Show SMILES CCCCn1c2nc(Cc3ccc(NS(=O)(=O)c4c(C)nn(C)c4Cl)cc3)[nH]c2c(=O)n(Cc2ccccc2F)c1=O
Show InChI InChI=1S/C28H29ClFN7O4S/c1-4-5-14-36-26-23(27(38)37(28(36)39)16-19-8-6-7-9-21(19)30)31-22(32-26)15-18-10-12-20(13-11-18)34-42(40,41)24-17(2)33-35(3)25(24)29/h6-13,34H,4-5,14-16H2,1-3H3,(H,31,32)
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n/an/a 540n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of human cPEPCK


Citation and Details
More data for this
Ligand-Target Pair
Phosphoenolpyruvate carboxykinase cytosolic


(Homo sapiens)
BDBM50214014
PNG
(CHEMBL245018 | N-(4-((1-(2-fluorobenzyl)-3-butyl-2...)
Show SMILES CCCCn1c2nc(Cc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3)[nH]c2c(=O)n(Cc2ccccc2F)c1=O
Show InChI InChI=1S/C27H28FN7O4S/c1-3-4-13-34-25-24(26(36)35(27(34)37)15-19-7-5-6-8-21(19)28)30-22(31-25)14-18-9-11-20(12-10-18)32-40(38,39)23-16-33(2)17-29-23/h5-12,16-17,32H,3-4,13-15H2,1-2H3,(H,30,31)
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n/an/a 630n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of human cPEPCK


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphoenolpyruvate carboxykinase cytosolic


(Homo sapiens)
BDBM50214010
PNG
(CHEMBL244165 | N-(4-((1-(2-fluorobenzyl)-3-(cyclop...)
Show SMILES CC(=O)Nc1ccc(Cc2nc3n(CC4CC4)c(=O)n(Cc4ccccc4F)c(=O)c3[nH]2)cc1
Show InChI InChI=1S/C25H24FN5O3/c1-15(32)27-19-10-8-16(9-11-19)12-21-28-22-23(29-21)30(13-17-6-7-17)25(34)31(24(22)33)14-18-4-2-3-5-20(18)26/h2-5,8-11,17H,6-7,12-14H2,1H3,(H,27,32)(H,28,29)
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n/an/a 690n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of human cPEPCK


Citation and Details
More data for this
Ligand-Target Pair
Phosphoenolpyruvate carboxykinase cytosolic


(Homo sapiens)
BDBM50214012
PNG
(CHEMBL394368 | N-(4-((1-(2-fluorobenzyl)-3-(cyclop...)
Show SMILES Cc1noc(C)c1S(=O)(=O)Nc1ccc(Cc2nc3n(CC4CC4)c(=O)n(Cc4ccccc4F)c(=O)c3[nH]2)cc1
Show InChI InChI=1S/C28H27FN6O5S/c1-16-25(17(2)40-32-16)41(38,39)33-21-11-9-18(10-12-21)13-23-30-24-26(31-23)34(14-19-7-8-19)28(37)35(27(24)36)15-20-5-3-4-6-22(20)29/h3-6,9-12,19,33H,7-8,13-15H2,1-2H3,(H,30,31)
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n/an/a 790n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of human cPEPCK


Citation and Details
More data for this
Ligand-Target Pair
Phosphoenolpyruvate carboxykinase cytosolic


(Homo sapiens)
BDBM50214009
PNG
(3-(cyclopropylmethyl)-8-({4-[(dimethylsulfamoyl)am...)
Show SMILES CN(C)S(=O)(=O)Nc1ccc(Cc2nc3n(CC4CC4)c(=O)n(Cc4ccccc4F)c(=O)c3[nH]2)cc1
Show InChI InChI=1S/C25H27FN6O4S/c1-30(2)37(35,36)29-19-11-9-16(10-12-19)13-21-27-22-23(28-21)31(14-17-7-8-17)25(34)32(24(22)33)15-18-5-3-4-6-20(18)26/h3-6,9-12,17,29H,7-8,13-15H2,1-2H3,(H,27,28)
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n/an/a 960n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of human cPEPCK


Citation and Details
More data for this
Ligand-Target Pair
Phosphoenolpyruvate carboxykinase cytosolic


(Homo sapiens)
BDBM50214002
PNG
(CHEMBL244590 | N-(4-((1-(2-fluorobenzyl)-3-(cyclop...)
Show SMILES CS(=O)(=O)Nc1ccc(Cc2nc3n(CC4CC4)c(=O)n(Cc4ccccc4F)c(=O)c3[nH]2)cc1
Show InChI InChI=1S/C24H24FN5O4S/c1-35(33,34)28-18-10-8-15(9-11-18)12-20-26-21-22(27-20)29(13-16-6-7-16)24(32)30(23(21)31)14-17-4-2-3-5-19(17)25/h2-5,8-11,16,28H,6-7,12-14H2,1H3,(H,26,27)
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n/an/a 1.25E+3n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of human cPEPCK


Citation and Details
More data for this
Ligand-Target Pair
Phosphoenolpyruvate carboxykinase cytosolic


(Homo sapiens)
BDBM50214015
PNG
(1-(2-fluorobenzyl)-8-(4-aminobenzyl)-3-(cyclopropy...)
Show SMILES Nc1ccc(Cc2nc3n(CC4CC4)c(=O)n(Cc4ccccc4F)c(=O)c3[nH]2)cc1
Show InChI InChI=1S/C23H22FN5O2/c24-18-4-2-1-3-16(18)13-29-22(30)20-21(28(23(29)31)12-15-5-6-15)27-19(26-20)11-14-7-9-17(25)10-8-14/h1-4,7-10,15H,5-6,11-13,25H2,(H,26,27)
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n/an/a 1.56E+3n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of human cPEPCK


Citation and Details
More data for this
Ligand-Target Pair
Phosphoenolpyruvate carboxykinase cytosolic


(Homo sapiens)
BDBM50214006
PNG
(CHEMBL397513 | N-(4-((1-(2-fluorobenzyl)-3-(cyclop...)
Show SMILES Fc1ccccc1Cn1c(=O)n(CC2CC2)c2nc(Cc3ccc(NC(=O)C(F)(F)F)cc3)[nH]c2c1=O
Show InChI InChI=1S/C25H21F4N5O3/c26-18-4-2-1-3-16(18)13-34-22(35)20-21(33(24(34)37)12-15-5-6-15)32-19(31-20)11-14-7-9-17(10-8-14)30-23(36)25(27,28)29/h1-4,7-10,15H,5-6,11-13H2,(H,30,36)(H,31,32)
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n/an/a 1.80E+3n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of human cPEPCK


Citation and Details
More data for this
Ligand-Target Pair
Phosphoenolpyruvate carboxykinase cytosolic


(Homo sapiens)
BDBM50214013
PNG
(CHEMBL242486 | N-(4-((1-(2-fluorobenzyl)-3-(cyclop...)
Show SMILES Fc1ccccc1Cn1c(=O)n(CC2CC2)c2nc(Cc3ccc(NS(=O)(=O)c4cccnc4)cc3)[nH]c2c1=O
Show InChI InChI=1S/C28H25FN6O4S/c29-23-6-2-1-4-20(23)17-35-27(36)25-26(34(28(35)37)16-19-7-8-19)32-24(31-25)14-18-9-11-21(12-10-18)33-40(38,39)22-5-3-13-30-15-22/h1-6,9-13,15,19,33H,7-8,14,16-17H2,(H,31,32)
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n/an/a 1.95E+3n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of human cPEPCK


Citation and Details
More data for this
Ligand-Target Pair
Phosphoenolpyruvate carboxykinase cytosolic


(Homo sapiens)
BDBM50214017
PNG
(CHEMBL244589 | N-(4-((1-(2-fluorobenzyl)-3-(cyclop...)
Show SMILES CN(C)CC(=O)Nc1ccc(Cc2nc3n(CC4CC4)c(=O)n(Cc4ccccc4F)c(=O)c3[nH]2)cc1
Show InChI InChI=1S/C27H29FN6O3/c1-32(2)16-23(35)29-20-11-9-17(10-12-20)13-22-30-24-25(31-22)33(14-18-7-8-18)27(37)34(26(24)36)15-19-5-3-4-6-21(19)28/h3-6,9-12,18H,7-8,13-16H2,1-2H3,(H,29,35)(H,30,31)
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n/an/a 2.07E+3n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of human cPEPCK


Citation and Details
More data for this
Ligand-Target Pair
Phosphoenolpyruvate carboxykinase cytosolic


(Homo sapiens)
BDBM50133801
PNG
(CHEMBL120708 | N-(4-((1-(2-fluorobenzyl)-3-butyl-2...)
Show SMILES CCCCn1c2nc(Cc3ccc(NC(C)=O)cc3)[nH]c2c(=O)n(Cc2ccccc2F)c1=O
Show InChI InChI=1S/C25H26FN5O3/c1-3-4-13-30-23-22(24(33)31(25(30)34)15-18-7-5-6-8-20(18)26)28-21(29-23)14-17-9-11-19(12-10-17)27-16(2)32/h5-12H,3-4,13-15H2,1-2H3,(H,27,32)(H,28,29)
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n/an/a 2.11E+3n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of human cPEPCK


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphoenolpyruvate carboxykinase cytosolic


(Homo sapiens)
BDBM50214018
PNG
(CHEMBL428567 | N-(4-((1-(2-fluorobenzyl)-3-butyl-2...)
Show SMILES CCCCn1c2nc(Cc3ccc(NC(=O)C(F)(F)F)cc3)[nH]c2c(=O)n(Cc2ccccc2F)c1=O
Show InChI InChI=1S/C25H23F4N5O3/c1-2-3-12-33-21-20(22(35)34(24(33)37)14-16-6-4-5-7-18(16)26)31-19(32-21)13-15-8-10-17(11-9-15)30-23(36)25(27,28)29/h4-11H,2-3,12-14H2,1H3,(H,30,36)(H,31,32)
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n/an/a 2.30E+3n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of human cPEPCK


Citation and Details
More data for this
Ligand-Target Pair
Phosphoenolpyruvate carboxykinase cytosolic


(Homo sapiens)
BDBM50214011
PNG
(1-(2-fluorobenzyl)-8-(4-aminobenzyl)-3-butyl-1H-pu...)
Show SMILES CCCCn1c2nc(Cc3ccc(N)cc3)[nH]c2c(=O)n(Cc2ccccc2F)c1=O
Show InChI InChI=1S/C23H24FN5O2/c1-2-3-12-28-21-20(26-19(27-21)13-15-8-10-17(25)11-9-15)22(30)29(23(28)31)14-16-6-4-5-7-18(16)24/h4-11H,2-3,12-14,25H2,1H3,(H,26,27)
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Article
PubMed
n/an/a 2.56E+3n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of human cPEPCK


Citation and Details
More data for this
Ligand-Target Pair
Phosphoenolpyruvate carboxykinase cytosolic


(Homo sapiens)
BDBM50214019
PNG
(8-(2,4-diaminobenzyl)-1-(2-fluorobenzyl)-3-butyl-1...)
Show SMILES CCCCn1c2nc(Cc3ccc(N)cc3N)[nH]c2c(=O)n(Cc2ccccc2F)c1=O
Show InChI InChI=1S/C23H25FN6O2/c1-2-3-10-29-21-20(27-19(28-21)11-14-8-9-16(25)12-18(14)26)22(31)30(23(29)32)13-15-6-4-5-7-17(15)24/h4-9,12H,2-3,10-11,13,25-26H2,1H3,(H,27,28)
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Article
PubMed
n/an/a 5.65E+3n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of human cPEPCK


Citation and Details
More data for this
Ligand-Target Pair
Phosphoenolpyruvate carboxykinase cytosolic


(Homo sapiens)
BDBM50214005
PNG
(CHEMBL242437 | N-{3-acetylamino-4-[3-butyl-1-(2-fl...)
Show SMILES CCCCn1c2nc(Cc3ccc(NC(C)=O)cc3NC(C)=O)[nH]c2c(=O)n(Cc2ccccc2F)c1=O
Show InChI InChI=1S/C27H29FN6O4/c1-4-5-12-33-25-24(26(37)34(27(33)38)15-19-8-6-7-9-21(19)28)31-23(32-25)13-18-10-11-20(29-16(2)35)14-22(18)30-17(3)36/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,29,35)(H,30,36)(H,31,32)
PDB
MMDB

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AffyNet 
Article
PubMed
n/an/a 8.70E+3n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of human cPEPCK


Citation and Details
More data for this
Ligand-Target Pair