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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Isocitrate dehydrogenase [NADP] cytoplasmic' and Ligand = 'BDBM50111800'   
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))
BDBM50111800
PNG
(CHEMBL3605388)
Show SMILES CN1C(=S)N\C(=C\c2ccc(=O)n(Cc3ccccc3)c2)C1=O
Show InChI InChI=1S/C22H37N5O9/c23-11-15-18(30)19(31)21(35-15)36-16(12-24-3-1-4-26-6-8-33-9-7-26)14-10-13(28)20(34-14)27-5-2-17(29)25-22(27)32/h2,5,13-16,18-21,24,28,30-31H,1,3-4,6-12,23H2,(H,25,29,32)/t13-,14+,15-,16+,18-,19-,20-,21+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
PubMed
4.60E+3n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by subst...


J Med Chem 58: 6899-908 (2015)


BindingDB Entry DOI: 10.7270/Q2M61N2D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM50111800
PNG
(CHEMBL3605388)
Show SMILES CN1C(=S)N\C(=C\c2ccc(=O)n(Cc3ccccc3)c2)C1=O
Show InChI InChI=1S/C22H37N5O9/c23-11-15-18(30)19(31)21(35-15)36-16(12-24-3-1-4-26-6-8-33-9-7-26)14-10-13(28)20(34-14)27-5-2-17(29)25-22(27)32/h2,5,13-16,18-21,24,28,30-31H,1,3-4,6-12,23H2,(H,25,29,32)/t13-,14+,15-,16+,18-,19-,20-,21+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
PubMed
1.25E+4n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human IDH1 R132C mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by subst...


J Med Chem 58: 6899-908 (2015)


BindingDB Entry DOI: 10.7270/Q2M61N2D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM50111800
PNG
(CHEMBL3605388)
Show SMILES CN1C(=S)N\C(=C\c2ccc(=O)n(Cc3ccccc3)c2)C1=O
Show InChI InChI=1S/C22H37N5O9/c23-11-15-18(30)19(31)21(35-15)36-16(12-24-3-1-4-26-6-8-33-9-7-26)14-10-13(28)20(34-14)27-5-2-17(29)25-22(27)32/h2,5,13-16,18-21,24,28,30-31H,1,3-4,6-12,23H2,(H,25,29,32)/t13-,14+,15-,16+,18-,19-,20-,21+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
PubMed
3.29E+4n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human wild type IDH1 expressed in Escherichia coli using sodium (D)-isocitrate as substrate assessed as production of NADPH


J Med Chem 58: 6899-908 (2015)


BindingDB Entry DOI: 10.7270/Q2M61N2D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)