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BDBM50029491 CHEMBL3343464

SMILES: COc1cccc(c1)-c1ccc(Cc2cc(C)cc(=O)n2O)cc1

InChI Key: InChIKey=HDSJLXOOGNLQBT-UHFFFAOYSA-N

Data: 3 KI  1 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50029491   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM50029491
PNG
(CHEMBL3343464)
Show SMILES COc1cccc(c1)-c1ccc(Cc2cc(C)cc(=O)n2O)cc1
Show InChI InChI=1S/C20H19NO3/c1-14-10-18(21(23)20(22)11-14)12-15-6-8-16(9-7-15)17-4-3-5-19(13-17)24-2/h3-11,13,23H,12H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
140n/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))
BDBM50029491
PNG
(CHEMBL3343464)
Show SMILES COc1cccc(c1)-c1ccc(Cc2cc(C)cc(=O)n2O)cc1
Show InChI InChI=1S/C20H19NO3/c1-14-10-18(21(23)20(22)11-14)12-15-6-8-16(9-7-15)17-4-3-5-19(13-17)24-2/h3-11,13,23H,12H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
620n/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))
BDBM50029491
PNG
(CHEMBL3343464)
Show SMILES COc1cccc(c1)-c1ccc(Cc2cc(C)cc(=O)n2O)cc1
Show InChI InChI=1S/C20H19NO3/c1-14-10-18(21(23)20(22)11-14)12-15-6-8-16(9-7-15)17-4-3-5-19(13-17)24-2/h3-11,13,23H,12H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.30E+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))
BDBM50029491
PNG
(CHEMBL3343464)
Show SMILES COc1cccc(c1)-c1ccc(Cc2cc(C)cc(=O)n2O)cc1
Show InChI InChI=1S/C20H19NO3/c1-14-10-18(21(23)20(22)11-14)12-15-6-8-16(9-7-15)17-4-3-5-19(13-17)24-2/h3-11,13,23H,12H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.30E+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