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Compile Data Set for Download or QSAR

Found 385 hits with Last Name = 'el-kattan' and Initial = 'a'   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (Human))		BDBM50550593
PNG
(CHEMBL4746566)
Show SMILES CC(C)(Oc1ccc(cc1)-c1cnc(N)c(c1)-c1ccc(Cl)cc1)C(O)=O
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n/an/a 0.400n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 3...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b00152
BindingDB Entry DOI: 10.7270/Q2TH8RBV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (Human))		BDBM50550627
PNG
(CHEMBL4787152)
Show SMILES Nc1ncc(cc1-c1ccc(Cl)cc1)-c1ccc(OC2(CCCC2)C(O)=O)cc1
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n/an/a 0.600n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 3...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b00152
BindingDB Entry DOI: 10.7270/Q2TH8RBV
More data for this
Ligand-Target Pair
TRAF2 and NCK-interacting protein kinase


(Homo sapiens (Human))		BDBM50550593
PNG
(CHEMBL4746566)
Show SMILES CC(C)(Oc1ccc(cc1)-c1cnc(N)c(c1)-c1ccc(Cl)cc1)C(O)=O
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n/an/a<0.600n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of TNIK (unknown origin) in presence of 10 uM ATP

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b00152
BindingDB Entry DOI: 10.7270/Q2TH8RBV
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM18425
PNG
((3R,5R)-7-[1-(4-fluorophenyl)-3-{[(4-methylphenyl)...)
Show SMILES CC(C)c1c(CC[C@@H](O)C[C@@H](O)CC(O)=O)n(nc1C(=O)NCc1ccc(C)cc1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C28H34FN3O5/c1-17(2)26-24(13-12-22(33)14-23(34)15-25(35)36)32(21-10-8-20(29)9-11-21)31-27(26)28(37)30-16-19-6-4-18(3)5-7-19/h4-11,17,22-23,33-34H,12-16H2,1-3H3,(H,30,37)(H,35,36)/t22-,23-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using using [14C]HMG-CoA as substrate preincubated for 0.5 hrs before substrat...

Bioorg Med Chem Lett 21: 2725-31 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.103
BindingDB Entry DOI: 10.7270/Q2H995J1
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (Human))		BDBM50550624
PNG
(CHEMBL4759743)
Show SMILES C[C@H](Oc1ccc(cc1)-c1cnc(N)c(c1)-c1ccc(Cl)cc1)C(O)=O |r|
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TBA

Assay Description
Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 3...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b00152
BindingDB Entry DOI: 10.7270/Q2TH8RBV
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50346286
PNG
(CHEMBL1782559 | sodium(3R,5R)-7-(5-cyclopropyl-4-(...)
Show SMILES O[C@H](CCn1c(nc(C(=O)NCc2cccc(F)c2)c1C1CC1)-c1ccc(F)cc1)C[C@@H](O)CC([O-])=O |r|
Show InChI InChI=1S/C27H29F2N3O5/c28-19-8-6-18(7-9-19)26-31-24(27(37)30-15-16-2-1-3-20(29)12-16)25(17-4-5-17)32(26)11-10-21(33)13-22(34)14-23(35)36/h1-3,6-9,12,17,21-22,33-34H,4-5,10-11,13-15H2,(H,30,37)(H,35,36)/p-1/t21-,22-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using using [14C]HMG-CoA as substrate preincubated for 0.5 hrs before substrat...

Bioorg Med Chem Lett 21: 2725-31 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.103
BindingDB Entry DOI: 10.7270/Q2H995J1
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50346288
PNG
(CHEMBL1782560 | sodium(3R,5R)-7-(5-cyclopropyl-4-(...)
Show SMILES O[C@H](CCn1c(nc(C(=O)NCc2ccc(F)c(F)c2)c1C1CC1)-c1ccc(F)cc1)C[C@@H](O)CC([O-])=O |r|
Show InChI InChI=1S/C27H28F3N3O5/c28-18-6-4-17(5-7-18)26-32-24(27(38)31-14-15-1-8-21(29)22(30)11-15)25(16-2-3-16)33(26)10-9-19(34)12-20(35)13-23(36)37/h1,4-8,11,16,19-20,34-35H,2-3,9-10,12-14H2,(H,31,38)(H,36,37)/p-1/t19-,20-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using using [14C]HMG-CoA as substrate preincubated for 0.5 hrs before substrat...

Bioorg Med Chem Lett 21: 2725-31 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.103
BindingDB Entry DOI: 10.7270/Q2H995J1
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50346289
PNG
(CHEMBL1782561 | sodium(3R,5R)-7-(5-cyclopropyl-4-(...)
Show SMILES O[C@H](CCn1c(nc(C(=O)NCc2ccc(F)cc2F)c1C1CC1)-c1ccc(F)cc1)C[C@@H](O)CC([O-])=O |r|
Show InChI InChI=1S/C27H28F3N3O5/c28-18-6-3-16(4-7-18)26-32-24(27(38)31-14-17-5-8-19(29)11-22(17)30)25(15-1-2-15)33(26)10-9-20(34)12-21(35)13-23(36)37/h3-8,11,15,20-21,34-35H,1-2,9-10,12-14H2,(H,31,38)(H,36,37)/p-1/t20-,21-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using using [14C]HMG-CoA as substrate preincubated for 0.5 hrs before substrat...

Bioorg Med Chem Lett 21: 2725-31 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.103
BindingDB Entry DOI: 10.7270/Q2H995J1
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50346283
PNG
(CHEMBL1782556 | sodium(3R,5R)-7-(5-cyclopropyl-2-(...)
Show SMILES COc1cccc(CNC(=O)c2nc(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c2C2CC2)c1 |r|
Show InChI InChI=1S/C28H32FN3O6/c1-38-23-4-2-3-17(13-23)16-30-28(37)25-26(18-5-6-18)32(12-11-21(33)14-22(34)15-24(35)36)27(31-25)19-7-9-20(29)10-8-19/h2-4,7-10,13,18,21-22,33-34H,5-6,11-12,14-16H2,1H3,(H,30,37)(H,35,36)/p-1/t21-,22-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using using [14C]HMG-CoA as substrate preincubated for 0.5 hrs before substrat...

Bioorg Med Chem Lett 21: 2725-31 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.103
BindingDB Entry DOI: 10.7270/Q2H995J1
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50346282
PNG
(CHEMBL1782555 | sodium(3R,5R)-7-(5-cyclopropyl-2-(...)
Show SMILES COc1ccc(CNC(=O)c2nc(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c2C2CC2)cc1 |r|
Show InChI InChI=1S/C28H32FN3O6/c1-38-23-10-2-17(3-11-23)16-30-28(37)25-26(18-4-5-18)32(13-12-21(33)14-22(34)15-24(35)36)27(31-25)19-6-8-20(29)9-7-19/h2-3,6-11,18,21-22,33-34H,4-5,12-16H2,1H3,(H,30,37)(H,35,36)/p-1/t21-,22-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using using [14C]HMG-CoA as substrate preincubated for 0.5 hrs before substrat...

Bioorg Med Chem Lett 21: 2725-31 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.103
BindingDB Entry DOI: 10.7270/Q2H995J1
More data for this
Ligand-Target Pair
Misshapen-like kinase 1


(Homo sapiens (Human))		BDBM50550593
PNG
(CHEMBL4746566)
Show SMILES CC(C)(Oc1ccc(cc1)-c1cnc(N)c(c1)-c1ccc(Cl)cc1)C(O)=O
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n/an/a 1.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MINK (unknown origin) in presence of 10 uM ATP

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b00152
BindingDB Entry DOI: 10.7270/Q2TH8RBV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (Human))		BDBM50550629
PNG
(CHEMBL4750540)
Show SMILES CC(C)(Oc1ccc(cn1)-c1cnc(N)c(c1)-c1ccc(Cl)cc1)C(O)=O
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TBA

Assay Description
Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 3...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b00152
BindingDB Entry DOI: 10.7270/Q2TH8RBV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (Human))		BDBM50550595
PNG
(CHEMBL4783711)
Show SMILES Nc1ncc(cc1-c1ccc(Cl)cc1)-c1ccc2[C@H](CCc2c1)C(O)=O |r|
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n/an/a 1.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 3...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b00152
BindingDB Entry DOI: 10.7270/Q2TH8RBV
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50346278
PNG
(CHEMBL1782551 | sodium(3R,5R)-7-(4-(benzylcarbamoy...)
Show SMILES O[C@H](CCn1c(nc(C(=O)NCc2ccccc2)c1C1CC1)-c1ccc(F)cc1)C[C@@H](O)CC([O-])=O |r|
Show InChI InChI=1S/C27H30FN3O5/c28-20-10-8-19(9-11-20)26-30-24(27(36)29-16-17-4-2-1-3-5-17)25(18-6-7-18)31(26)13-12-21(32)14-22(33)15-23(34)35/h1-5,8-11,18,21-22,32-33H,6-7,12-16H2,(H,29,36)(H,34,35)/p-1/t21-,22-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using using [14C]HMG-CoA as substrate preincubated for 0.5 hrs before substrat...

Bioorg Med Chem Lett 21: 2725-31 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.103
BindingDB Entry DOI: 10.7270/Q2H995J1
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (Human))		BDBM50550617
PNG
(CHEMBL4781045)
Show SMILES CC(C)(C(O)=O)c1cccc(c1)-c1cnc(N)c(c1)-c1ccc(Cl)cc1
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TBA

Assay Description
Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 3...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b00152
BindingDB Entry DOI: 10.7270/Q2TH8RBV
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50346287
PNG
(CHEMBL1782062 | sodium(3R,5R)-7-(5-cyclopropyl-4-(...)
Show SMILES O[C@H](CCn1c(nc(C(=O)NCc2ccccc2F)c1C1CC1)-c1ccc(F)cc1)C[C@@H](O)CC([O-])=O |r|
Show InChI InChI=1S/C27H29F2N3O5/c28-19-9-7-17(8-10-19)26-31-24(27(37)30-15-18-3-1-2-4-22(18)29)25(16-5-6-16)32(26)12-11-20(33)13-21(34)14-23(35)36/h1-4,7-10,16,20-21,33-34H,5-6,11-15H2,(H,30,37)(H,35,36)/p-1/t20-,21-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using using [14C]HMG-CoA as substrate preincubated for 0.5 hrs before substrat...

Bioorg Med Chem Lett 21: 2725-31 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.103
BindingDB Entry DOI: 10.7270/Q2H995J1
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50346279
PNG
(CHEMBL1782552 | sodium(3R,5R)-7-(5-cyclopropyl-2-(...)
Show SMILES Cc1ccc(CNC(=O)c2nc(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c2C2CC2)cc1 |r|
Show InChI InChI=1S/C28H32FN3O5/c1-17-2-4-18(5-3-17)16-30-28(37)25-26(19-6-7-19)32(13-12-22(33)14-23(34)15-24(35)36)27(31-25)20-8-10-21(29)11-9-20/h2-5,8-11,19,22-23,33-34H,6-7,12-16H2,1H3,(H,30,37)(H,35,36)/p-1/t22-,23-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using using [14C]HMG-CoA as substrate preincubated for 0.5 hrs before substrat...

Bioorg Med Chem Lett 21: 2725-31 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.103
BindingDB Entry DOI: 10.7270/Q2H995J1
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (Human))		BDBM50550619
PNG
(CHEMBL4787142)
Show SMILES Nc1ncc(cc1-c1ccc(Cl)cc1)-c1ccc(cc1)C1(CCOCC1)C(O)=O
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TBA

Assay Description
Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 3...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b00152
BindingDB Entry DOI: 10.7270/Q2TH8RBV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (Human))		BDBM50550623
PNG
(CHEMBL4779507)
Show SMILES Nc1ncc(cc1-c1ccc(Cl)cc1)-c1ccc(OCC(O)=O)cc1
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TBA

Assay Description
Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 3...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b00152
BindingDB Entry DOI: 10.7270/Q2TH8RBV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (Human))		BDBM50550628
PNG
(CHEMBL4740167)
Show SMILES CC(C)(Oc1cccc(c1)-c1cnc(N)c(c1)-c1ccc(Cl)cc1)C(O)=O
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TBA

Assay Description
Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 3...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b00152
BindingDB Entry DOI: 10.7270/Q2TH8RBV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (Human))		BDBM50550600
PNG
(CHEMBL4745446)
Show SMILES CS(=O)(=O)NC(=O)c1ccc(cc1)-c1cnc(N)c(c1)-c1ccc(Cl)cc1
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TBA

Assay Description
Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 3...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b00152
BindingDB Entry DOI: 10.7270/Q2TH8RBV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (Human))		BDBM50550597
PNG
(CHEMBL4757082)
Show SMILES Nc1ncc(cc1-c1ccc(Cl)cc1)-c1ccc(cc1)C(O)=O
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TBA

Assay Description
Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 3...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b00152
BindingDB Entry DOI: 10.7270/Q2TH8RBV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (Human))		BDBM50550598
PNG
(CHEMBL4751017)
Show SMILES Nc1ncc(cc1-c1ccc(Cl)cc1)-c1ccc(NCC(O)=O)nc1
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TBA

Assay Description
Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 3...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b00152
BindingDB Entry DOI: 10.7270/Q2TH8RBV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (Human))		BDBM50550594
PNG
(CHEMBL4777705)
Show SMILES Nc1ncc(cc1-c1ccc(Cl)cc1)-c1ccc(cc1)C1(CCCC1)c1nn[nH]n1
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TBA

Assay Description
Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 3...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b00152
BindingDB Entry DOI: 10.7270/Q2TH8RBV
More data for this
Ligand-Target Pair
D-amino-acid oxidase


(Homo sapiens (Human))		BDBM31149
PNG
(3-hydroxyquinolin-2(1H)-one, 3)
Show SMILES Oc1cc2cccc(F)c2[nH]c1=O
Show InChI InChI=1S/C9H6FNO2/c10-6-3-1-2-5-4-7(12)9(13)11-8(5)6/h1-4,12H,(H,11,13)
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n/an/a 3n/an/an/an/a8.522



Pfizer



Assay Description
Inhibitory effect of compounds was determined in a cell free fluorescence assay. The H2O2 generated from the degradation of D-serine was linked to ox...

J Med Chem 52: 3576-85 (2009)


Article DOI: 10.1021/jm900128w
BindingDB Entry DOI: 10.7270/Q2CZ35HM
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
D-amino-acid oxidase


(Homo sapiens (Human))		BDBM31173
PNG
(naphthyridinone analog., 27)
Show SMILES Oc1cc2c(Cl)c(F)cnc2[nH]c1=O
Show InChI InChI=1S/C8H4ClFN2O2/c9-6-3-1-5(13)8(14)12-7(3)11-2-4(6)10/h1-2,13H,(H,11,12,14)
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n/an/a 3n/an/an/an/a8.522



Pfizer



Assay Description
Inhibitory effect of compounds was determined in a cell free fluorescence assay. The H2O2 generated from the degradation of D-serine was linked to ox...

J Med Chem 52: 3576-85 (2009)


Article DOI: 10.1021/jm900128w
BindingDB Entry DOI: 10.7270/Q2CZ35HM
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM18372
PNG
((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethan...)
Show SMILES CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)N(C)S(C)(=O)=O |r|
Show InChI InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17-/m1/s1
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n/an/a 3.10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using using [14C]HMG-CoA as substrate preincubated for 0.5 hrs before substrat...

Bioorg Med Chem Lett 21: 2725-31 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.103
BindingDB Entry DOI: 10.7270/Q2H995J1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50346285
PNG
(CHEMBL1782558 | sodium(3R,5R)-7-(5-cyclopropyl-4-(...)
Show SMILES O[C@H](CCn1c(nc(C(=O)NCc2ccc(F)cc2)c1C1CC1)-c1ccc(F)cc1)C[C@@H](O)CC([O-])=O |r|
Show InChI InChI=1S/C27H29F2N3O5/c28-19-7-1-16(2-8-19)15-30-27(37)24-25(17-3-4-17)32(12-11-21(33)13-22(34)14-23(35)36)26(31-24)18-5-9-20(29)10-6-18/h1-2,5-10,17,21-22,33-34H,3-4,11-15H2,(H,30,37)(H,35,36)/p-1/t21-,22-/m1/s1
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n/an/a 3.40n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using using [14C]HMG-CoA as substrate preincubated for 0.5 hrs before substrat...

Bioorg Med Chem Lett 21: 2725-31 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.103
BindingDB Entry DOI: 10.7270/Q2H995J1
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (Human))		BDBM50550607
PNG
(CHEMBL4788172)
Show SMILES Nc1ncc(cc1-c1ccc(cc1)C(F)(F)F)-c1ccc(cc1)C(O)=O
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TBA

Assay Description
Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 3...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b00152
BindingDB Entry DOI: 10.7270/Q2TH8RBV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (Human))		BDBM50550610
PNG
(CHEMBL4800212)
Show SMILES COc1ccc(cc1)-c1cc(cnc1N)-c1ccc(cc1)C(O)=O
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TBA

Assay Description
Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 3...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b00152
BindingDB Entry DOI: 10.7270/Q2TH8RBV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (Human))		BDBM50550616
PNG
(CHEMBL4760299)
Show SMILES CC(C)(C(O)=O)c1ccc(cc1)-c1cnc(N)c(c1)-c1ccc(Cl)cc1
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TBA

Assay Description
Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 3...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b00152
BindingDB Entry DOI: 10.7270/Q2TH8RBV
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50346291
PNG
(CHEMBL1782563 | sodium(3R,5R)-7-(5-cyclopropyl-4-(...)
Show SMILES COc1ccc(CNC(=O)c2nc(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c2C2CC2)cc1F |r|
Show InChI InChI=1S/C28H31F2N3O6/c1-39-23-9-2-16(12-22(23)30)15-31-28(38)25-26(17-3-4-17)33(11-10-20(34)13-21(35)14-24(36)37)27(32-25)18-5-7-19(29)8-6-18/h2,5-9,12,17,20-21,34-35H,3-4,10-11,13-15H2,1H3,(H,31,38)(H,36,37)/p-1/t20-,21-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using using [14C]HMG-CoA as substrate preincubated for 0.5 hrs before substrat...

Bioorg Med Chem Lett 21: 2725-31 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.103
BindingDB Entry DOI: 10.7270/Q2H995J1
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (Human))		BDBM50134771
PNG
(CHEMBL3754515)
Show SMILES Nc1ccc(cn1)-c1cnc(N)c(c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C16H13ClN4/c17-13-4-1-10(2-5-13)14-7-12(9-21-16(14)19)11-3-6-15(18)20-8-11/h1-9H,(H2,18,20)(H2,19,21)
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n/an/a 3.70n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 3...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b00152
BindingDB Entry DOI: 10.7270/Q2TH8RBV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (Human))		BDBM50134771
PNG
(CHEMBL3754515)
Show SMILES Nc1ccc(cn1)-c1cnc(N)c(c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C16H13ClN4/c17-13-4-1-10(2-5-13)14-7-12(9-21-16(14)19)11-3-6-15(18)20-8-11/h1-9H,(H2,18,20)(H2,19,21)
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n/an/a 3.70n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAP4K4 catalytic domain in presence of 10 uM ATP (Km) by FRET assay

ACS Med Chem Lett 6: 1128-33 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00215
BindingDB Entry DOI: 10.7270/Q2028TC6
More data for this
Ligand-Target Pair
D-amino-acid oxidase


(Homo sapiens (Human))		BDBM31148
PNG
(3-hydroxyquinolin-2(1H)-one, 2 | US9701638, 1)
Show SMILES Oc1cc2ccccc2[nH]c1=O
Show InChI InChI=1S/C9H7NO2/c11-8-5-6-3-1-2-4-7(6)10-9(8)12/h1-5,11H,(H,10,12)
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n/an/a 4n/an/an/an/a8.522



Pfizer



Assay Description
Inhibitory effect of compounds was determined in a cell free fluorescence assay. The H2O2 generated from the degradation of D-serine was linked to ox...

J Med Chem 52: 3576-85 (2009)


Article DOI: 10.1021/jm900128w
BindingDB Entry DOI: 10.7270/Q2CZ35HM
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
D-amino-acid oxidase


(Rattus norvegicus (rat))		BDBM31173
PNG
(naphthyridinone analog., 27)
Show SMILES Oc1cc2c(Cl)c(F)cnc2[nH]c1=O
Show InChI InChI=1S/C8H4ClFN2O2/c9-6-3-1-5(13)8(14)12-7(3)11-2-4(6)10/h1-2,13H,(H,11,12,14)
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n/an/a 4n/an/an/an/an/an/a



Pfizer



Assay Description
Inhibitory effect of compounds was determined in a cell free fluorescence assay. The H2O2 generated from the degradation of D-serine was linked to ox...

J Med Chem 52: 3576-85 (2009)


Article DOI: 10.1021/jm900128w
BindingDB Entry DOI: 10.7270/Q2CZ35HM
More data for this
Ligand-Target Pair
D-amino-acid oxidase


(Homo sapiens (Human))		BDBM31156
PNG
(3-hydroxyquinolin-2(1H)-one, 10)
Show SMILES Oc1cc2c(Cl)cccc2[nH]c1=O
Show InChI InChI=1S/C9H6ClNO2/c10-6-2-1-3-7-5(6)4-8(12)9(13)11-7/h1-4,12H,(H,11,13)
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n/an/a 4n/an/an/an/a8.522



Pfizer



Assay Description
Inhibitory effect of compounds was determined in a cell free fluorescence assay. The H2O2 generated from the degradation of D-serine was linked to ox...

J Med Chem 52: 3576-85 (2009)


Article DOI: 10.1021/jm900128w
BindingDB Entry DOI: 10.7270/Q2CZ35HM
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (Human))		BDBM50550602
PNG
(CHEMBL4790042)
Show SMILES Nc1ncc(cc1-c1ccc(Cl)cc1)-c1ccc(cc1)-c1nn[nH]n1
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TBA

Assay Description
Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 3...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b00152
BindingDB Entry DOI: 10.7270/Q2TH8RBV
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50346290
PNG
(CHEMBL1782562 | sodium(3R,5R)-7-(5-cyclopropyl-4-(...)
Show SMILES Cc1ccc(CNC(=O)c2nc(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c2C2CC2)cc1F |r|
Show InChI InChI=1S/C28H31F2N3O5/c1-16-2-3-17(12-23(16)30)15-31-28(38)25-26(18-4-5-18)33(11-10-21(34)13-22(35)14-24(36)37)27(32-25)19-6-8-20(29)9-7-19/h2-3,6-9,12,18,21-22,34-35H,4-5,10-11,13-15H2,1H3,(H,31,38)(H,36,37)/p-1/t21-,22-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using using [14C]HMG-CoA as substrate preincubated for 0.5 hrs before substrat...

Bioorg Med Chem Lett 21: 2725-31 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.103
BindingDB Entry DOI: 10.7270/Q2H995J1
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (Human))		BDBM50138160
PNG
(CHEMBL3753424)
Show SMILES NC(=O)c1ccc(cc1)-c1cnc(N)c(c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C18H14ClN3O/c19-15-7-5-12(6-8-15)16-9-14(10-22-17(16)20)11-1-3-13(4-2-11)18(21)23/h1-10H,(H2,20,22)(H2,21,23)
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TBA

Assay Description
Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 3...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b00152
BindingDB Entry DOI: 10.7270/Q2TH8RBV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (Human))		BDBM50550618
PNG
(CHEMBL4778859)
Show SMILES Nc1ncc(cc1-c1ccc(Cl)cc1)-c1ccc(cc1)C1(CCCC1)C(O)=O
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n/an/a 4.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 3...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b00152
BindingDB Entry DOI: 10.7270/Q2TH8RBV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50346293
PNG
(CHEMBL1782565 | sodium(3R,5R)-7-(5-cyclopropyl-4-(...)
Show SMILES CN(C)S(=O)(=O)c1ccc(CNC(=O)c2nc(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c2C2CC2)cc1 |r|
Show InChI InChI=1S/C29H35FN4O7S/c1-33(2)42(40,41)24-11-3-18(4-12-24)17-31-29(39)26-27(19-5-6-19)34(14-13-22(35)15-23(36)16-25(37)38)28(32-26)20-7-9-21(30)10-8-20/h3-4,7-12,19,22-23,35-36H,5-6,13-17H2,1-2H3,(H,31,39)(H,37,38)/p-1/t22-,23-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using using [14C]HMG-CoA as substrate preincubated for 0.5 hrs before substrat...

Bioorg Med Chem Lett 21: 2725-31 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.103
BindingDB Entry DOI: 10.7270/Q2H995J1
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50346281
PNG
(CHEMBL1782554 | sodium(3R,5R)-7-(5-cyclopropyl-2-(...)
Show SMILES Cc1ccccc1CNC(=O)c1nc(-c2ccc(F)cc2)n(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c1C1CC1 |r|
Show InChI InChI=1S/C28H32FN3O5/c1-17-4-2-3-5-20(17)16-30-28(37)25-26(18-6-7-18)32(13-12-22(33)14-23(34)15-24(35)36)27(31-25)19-8-10-21(29)11-9-19/h2-5,8-11,18,22-23,33-34H,6-7,12-16H2,1H3,(H,30,37)(H,35,36)/p-1/t22-,23-/m1/s1
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n/an/a 4.90n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using using [14C]HMG-CoA as substrate preincubated for 0.5 hrs before substrat...

Bioorg Med Chem Lett 21: 2725-31 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.103
BindingDB Entry DOI: 10.7270/Q2H995J1
More data for this
Ligand-Target Pair
D-amino-acid oxidase


(Homo sapiens (Human))		BDBM31172
PNG
(3-hydroxyquinolin-2(1H)-one, 26)
Show SMILES Oc1cc2c(Cl)c(F)ccc2[nH]c1=O
Show InChI InChI=1S/C9H5ClFNO2/c10-8-4-3-7(13)9(14)12-6(4)2-1-5(8)11/h1-3,13H,(H,12,14)
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n/an/a 5n/an/an/an/a8.522



Pfizer



Assay Description
Inhibitory effect of compounds was determined in a cell free fluorescence assay. The H2O2 generated from the degradation of D-serine was linked to ox...

J Med Chem 52: 3576-85 (2009)


Article DOI: 10.1021/jm900128w
BindingDB Entry DOI: 10.7270/Q2CZ35HM
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (Human))		BDBM50550601
PNG
(CHEMBL4780690)
Show SMILES CC(=O)NS(=O)(=O)c1ccc(cc1)-c1cnc(N)c(c1)-c1ccc(Cl)cc1
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n/an/a 5.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 3...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b00152
BindingDB Entry DOI: 10.7270/Q2TH8RBV
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))		BDBM50546612
PNG
(CHEMBL4753907)
Show SMILES CC(C)n1ncc2CC3(CCN(CC3)C(=O)c3cc(nc(c3)-c3ccc(cc3)C(O)=O)N(C)C)CC(=O)c12
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n/an/a 5.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human ACC2 using acetyl coA as substrate incubated for 1 hr by transcreener fluorescence polarization assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00640
BindingDB Entry DOI: 10.7270/Q2RR22VT
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))		BDBM50546612
PNG
(CHEMBL4753907)
Show SMILES CC(C)n1ncc2CC3(CCN(CC3)C(=O)c3cc(nc(c3)-c3ccc(cc3)C(O)=O)N(C)C)CC(=O)c12
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n/an/a 5.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human ACC2 using acetyl coA as substrate incubated for 1 hr by transcreener fluorescence polarization assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00640
BindingDB Entry DOI: 10.7270/Q2RR22VT
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))		BDBM50546612
PNG
(CHEMBL4753907)
Show SMILES CC(C)n1ncc2CC3(CCN(CC3)C(=O)c3cc(nc(c3)-c3ccc(cc3)C(O)=O)N(C)C)CC(=O)c12
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n/an/a 5.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human ACC2 using acetyl coA as substrate incubated for 1 hr by transcreener fluorescence polarization assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00640
BindingDB Entry DOI: 10.7270/Q2RR22VT
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))		BDBM50546612
PNG
(CHEMBL4753907)
Show SMILES CC(C)n1ncc2CC3(CCN(CC3)C(=O)c3cc(nc(c3)-c3ccc(cc3)C(O)=O)N(C)C)CC(=O)c12
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TBA

Assay Description
Inhibition of recombinant human ACC2 using acetyl coA as substrate incubated for 1 hr by transcreener fluorescence polarization assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00640
BindingDB Entry DOI: 10.7270/Q2RR22VT
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (Human))		BDBM50550593
PNG
(CHEMBL4746566)
Show SMILES CC(C)(Oc1ccc(cc1)-c1cnc(N)c(c1)-c1ccc(Cl)cc1)C(O)=O
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n/an/a 6n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 3...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b00152
BindingDB Entry DOI: 10.7270/Q2TH8RBV
More data for this
Ligand-Target Pair
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