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BDBM280118 US10028961, Compound 271

SMILES: CC(CC#N)Nc1nc(NC(C)C[N+]#[C-])nc(n1)-c1cccc(Cl)n1

InChI Key: InChIKey=DPKMJIDGQOHGGQ-UHFFFAOYSA-N

Data: 4 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 = 280118   
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
IDH1 R132H


(Homo sapiens (human))
BDBM280118
PNG
(US10028961, Compound 271)
Show SMILES CC(CC#N)Nc1nc(NC(C)C[N+]#[C-])nc(n1)-c1cccc(Cl)n1
Show InChI InChI=1S/C16H17ClN8/c1-10(7-8-18)20-15-23-14(12-5-4-6-13(17)22-12)24-16(25-15)21-11(2)9-19-3/h4-6,10-11H,7,9H2,1-2H3,(H2,20,21,23,24,25)
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 550n/an/an/an/a7.525



Agios Pharmaceuticals, Inc.

US Patent


Assay Description
A test compound is prepared as 10 mM stock in DMSO and diluted to 50 final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM280118
PNG
(US10028961, Compound 271)
Show SMILES CC(CC#N)Nc1nc(NC(C)C[N+]#[C-])nc(n1)-c1cccc(Cl)n1
Show InChI InChI=1S/C16H17ClN8/c1-10(7-8-18)20-15-23-14(12-5-4-6-13(17)22-12)24-16(25-15)21-11(2)9-19-3/h4-6,10-11H,7,9H2,1-2H3,(H2,20,21,23,24,25)
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 550n/an/an/an/a6.525



Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM280118
PNG
(US10028961, Compound 271)
Show SMILES CC(CC#N)Nc1nc(NC(C)C[N+]#[C-])nc(n1)-c1cccc(Cl)n1
Show InChI InChI=1S/C16H17ClN8/c1-10(7-8-18)20-15-23-14(12-5-4-6-13(17)22-12)24-16(25-15)21-11(2)9-19-3/h4-6,10-11H,7,9H2,1-2H3,(H2,20,21,23,24,25)
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 550n/an/an/an/a6.525



Agios Pharmaceuticals, Inc.

US Patent


Assay Description
In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
idh2 r140q 16 hr nadph/ nadp


()
BDBM280118
PNG
(US10028961, Compound 271)
Show SMILES CC(CC#N)Nc1nc(NC(C)C[N+]#[C-])nc(n1)-c1cccc(Cl)n1
Show InChI InChI=1S/C16H17ClN8/c1-10(7-8-18)20-15-23-14(12-5-4-6-13(17)22-12)24-16(25-15)21-11(2)9-19-3/h4-6,10-11H,7,9H2,1-2H3,(H2,20,21,23,24,25)
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 550n/an/an/an/a7.525



Agios Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds are assayed for IDH2 R140Q inhibitory activity through a cofactor depletion assay. Compounds are preincubated with enzyme and cofactor, the...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair