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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Isocitrate dehydrogenase [NADP] cytoplasmic' and Ligand = 'BDBM50434276'   
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
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM50434276
PNG
(CHEMBL2386125)
Show SMILES OC1C=CC(Cc2ccccc2)=CN1O |c:2,12|
Show InChI InChI=1S/C12H13NO2/c14-12-7-6-11(9-13(12)15)8-10-4-2-1-3-5-10/h1-7,9,12,14-15H,8H2
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
120n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human IDH1 R132C mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM50434276
PNG
(CHEMBL2386125)
Show SMILES OC1C=CC(Cc2ccccc2)=CN1O |c:2,12|
Show InChI InChI=1S/C12H13NO2/c14-12-7-6-11(9-13(12)15)8-10-4-2-1-3-5-10/h1-7,9,12,14-15H,8H2
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
8.20E+3n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM50434276
PNG
(CHEMBL2386125)
Show SMILES OC1C=CC(Cc2ccccc2)=CN1O |c:2,12|
Show InChI InChI=1S/C12H13NO2/c14-12-7-6-11(9-13(12)15)8-10-4-2-1-3-5-10/h1-7,9,12,14-15H,8H2
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.23E+4n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of wild type human IDH1 expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM50434276
PNG
(CHEMBL2386125)
Show SMILES OC1C=CC(Cc2ccccc2)=CN1O |c:2,12|
Show InChI InChI=1S/C12H13NO2/c14-12-7-6-11(9-13(12)15)8-10-4-2-1-3-5-10/h1-7,9,12,14-15H,8H2
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
>5.00E+4n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of wild type IDH1 (unknown origin) expressed in Escherichia coli BL21 using alpha-ketoglutarate as substrate incubated for 5 mins prior to...


ACS Med Chem Lett 4: 542-546 (2013)


Article DOI: 10.1021/ml400036z
BindingDB Entry DOI: 10.7270/Q2T72JS5
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM50434276
PNG
(CHEMBL2386125)
Show SMILES OC1C=CC(Cc2ccccc2)=CN1O |c:2,12|
Show InChI InChI=1S/C12H13NO2/c14-12-7-6-11(9-13(12)15)8-10-4-2-1-3-5-10/h1-7,9,12,14-15H,8H2
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.40E+3n/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in D2HG production incubated for 48 hrs by HPLC-MS method


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair