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SMILES: [H][C@@]12CCc3cnc(Nc4cccnc4)nc3[C@]1(C=C(C#N)C(=O)[C@H]2C)c1ccccc1

InChI Key: InChIKey=JQVIWAROAQFLCX-WZSOFCAESA-N

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50506594   
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))		BDBM50506594
PNG
(CHEMBL4556998)
Show SMILES [H][C@@]12CCc3cnc(Nc4cccnc4)nc3[C@]1(C=C(C#N)C(=O)[C@H]2C)c1ccccc1 |r,t:21|
Show InChI InChI=1S/C25H21N5O/c1-16-21-10-9-17-14-28-24(29-20-8-5-11-27-15-20)30-23(17)25(21,12-18(13-26)22(16)31)19-6-3-2-4-7-19/h2-8,11-12,14-16,21H,9-10H2,1H3,(H,28,29,30)/t16-,21-,25+/m0/s1
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KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 82n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...

J Med Chem 61: 6647-6657 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00305
More data for this
Ligand-Target Pair