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BDBM50111796 CHEMBL3605384

SMILES: O=C1NC(=S)N\C1=C\c1ccc(=O)[nH]c1

InChI Key: InChIKey=ZQOHYTLVOUGCOT-CGJGWCQRSA-N

Data: 3 KI  3 Kd

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 6 hits for monomerid = 50111796   
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))
BDBM50111796
PNG
(CHEMBL3605384)
Show SMILES O=C1NC(=S)N\C1=C\c1ccc(=O)[nH]c1
Show InChI InChI=1S/C27H38N4O8/c28-13-20-23(34)24(35)26(38-20)39-21(14-29-17-8-6-16(7-9-17)15-4-2-1-3-5-15)19-12-18(32)25(37-19)31-11-10-22(33)30-27(31)36/h6-11,15,18-21,23-26,29,32,34-35H,1-5,12-14,28H2,(H,30,33,36)/t18-,19+,20-,21+,23-,24-,25-,26+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
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420n/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
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM50111796
PNG
(CHEMBL3605384)
Show SMILES O=C1NC(=S)N\C1=C\c1ccc(=O)[nH]c1
Show InChI InChI=1S/C27H38N4O8/c28-13-20-23(34)24(35)26(38-20)39-21(14-29-17-8-6-16(7-9-17)15-4-2-1-3-5-15)19-12-18(32)25(37-19)31-11-10-22(33)30-27(31)36/h6-11,15,18-21,23-26,29,32,34-35H,1-5,12-14,28H2,(H,30,33,36)/t18-,19+,20-,21+,23-,24-,25-,26+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

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2.30E+3n/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
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM50111796
PNG
(CHEMBL3605384)
Show SMILES O=C1NC(=S)N\C1=C\c1ccc(=O)[nH]c1
Show InChI InChI=1S/C27H38N4O8/c28-13-20-23(34)24(35)26(38-20)39-21(14-29-17-8-6-16(7-9-17)15-4-2-1-3-5-15)19-12-18(32)25(37-19)31-11-10-22(33)30-27(31)36/h6-11,15,18-21,23-26,29,32,34-35H,1-5,12-14,28H2,(H,30,33,36)/t18-,19+,20-,21+,23-,24-,25-,26+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

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1.03E+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
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM50111796
PNG
(CHEMBL3605384)
Show SMILES O=C1NC(=S)N\C1=C\c1ccc(=O)[nH]c1
Show InChI InChI=1S/C27H38N4O8/c28-13-20-23(34)24(35)26(38-20)39-21(14-29-17-8-6-16(7-9-17)15-4-2-1-3-5-15)19-12-18(32)25(37-19)31-11-10-22(33)30-27(31)36/h6-11,15,18-21,23-26,29,32,34-35H,1-5,12-14,28H2,(H,30,33,36)/t18-,19+,20-,21+,23-,24-,25-,26+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

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n/an/an/a 8.90E+3n/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human IDH1 R132H mutant expressed in Escherichia coli by isothermal titration calorimetric analysis in presence of NA...


J Med Chem 58: 6899-908 (2015)


BindingDB Entry DOI: 10.7270/Q2M61N2D
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM50111796
PNG
(CHEMBL3605384)
Show SMILES O=C1NC(=S)N\C1=C\c1ccc(=O)[nH]c1
Show InChI InChI=1S/C27H38N4O8/c28-13-20-23(34)24(35)26(38-20)39-21(14-29-17-8-6-16(7-9-17)15-4-2-1-3-5-15)19-12-18(32)25(37-19)31-11-10-22(33)30-27(31)36/h6-11,15,18-21,23-26,29,32,34-35H,1-5,12-14,28H2,(H,30,33,36)/t18-,19+,20-,21+,23-,24-,25-,26+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
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n/an/an/a 4.60E+4n/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human IDH1 R132H mutant expressed in Escherichia coli by isothermal titration calorimetric analysis in presence of NA...


J Med Chem 58: 6899-908 (2015)


BindingDB Entry DOI: 10.7270/Q2M61N2D
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM50111796
PNG
(CHEMBL3605384)
Show SMILES O=C1NC(=S)N\C1=C\c1ccc(=O)[nH]c1
Show InChI InChI=1S/C27H38N4O8/c28-13-20-23(34)24(35)26(38-20)39-21(14-29-17-8-6-16(7-9-17)15-4-2-1-3-5-15)19-12-18(32)25(37-19)31-11-10-22(33)30-27(31)36/h6-11,15,18-21,23-26,29,32,34-35H,1-5,12-14,28H2,(H,30,33,36)/t18-,19+,20-,21+,23-,24-,25-,26+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/a 5.90E+3n/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human IDH1 R132H mutant expressed in Escherichia coli by isothermal titration calorimetric analysis in absence of NAD...


J Med Chem 58: 6899-908 (2015)


BindingDB Entry DOI: 10.7270/Q2M61N2D
More data for this
Ligand-Target Pair