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BDBM280114 US10028961, Compound 267

SMILES: CC(C)(CNc1nc(Nc2ccnc(c2)C(C)(F)F)nc(n1)-c1cccc(n1)C(F)(F)F)C#N

InChI Key: InChIKey=LWUOICMGVABMMB-UHFFFAOYSA-N

Data: 5 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 5 hits for monomerid = 280114   
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))
BDBM280114
PNG
(US10028961, Compound 267)
Show SMILES CC(C)(CNc1nc(Nc2ccnc(c2)C(C)(F)F)nc(n1)-c1cccc(n1)C(F)(F)F)C#N
Show InChI InChI=1S/C21H19F5N8/c1-19(2,10-27)11-29-17-32-16(13-5-4-6-14(31-13)21(24,25)26)33-18(34-17)30-12-7-8-28-15(9-12)20(3,22)23/h4-9H,11H2,1-3H3,(H2,28,29,30,32,33,34)
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a>1.00E+3n/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
idh2 r140q 16 hr nadph/ nadp


()
BDBM280114
PNG
(US10028961, Compound 267)
Show SMILES CC(C)(CNc1nc(Nc2ccnc(c2)C(C)(F)F)nc(n1)-c1cccc(n1)C(F)(F)F)C#N
Show InChI InChI=1S/C21H19F5N8/c1-19(2,10-27)11-29-17-32-16(13-5-4-6-14(31-13)21(24,25)26)33-18(34-17)30-12-7-8-28-15(9-12)20(3,22)23/h4-9H,11H2,1-3H3,(H2,28,29,30,32,33,34)
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 75n/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
IDH2(R140Q)


(Homo sapiens (Human))
BDBM280114
PNG
(US10028961, Compound 267)
Show SMILES CC(C)(CNc1nc(Nc2ccnc(c2)C(C)(F)F)nc(n1)-c1cccc(n1)C(F)(F)F)C#N
Show InChI InChI=1S/C21H19F5N8/c1-19(2,10-27)11-29-17-32-16(13-5-4-6-14(31-13)21(24,25)26)33-18(34-17)30-12-7-8-28-15(9-12)20(3,22)23/h4-9H,11H2,1-3H3,(H2,28,29,30,32,33,34)
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a<50n/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, then the reactio...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM280114
PNG
(US10028961, Compound 267)
Show SMILES CC(C)(CNc1nc(Nc2ccnc(c2)C(C)(F)F)nc(n1)-c1cccc(n1)C(F)(F)F)C#N
Show InChI InChI=1S/C21H19F5N8/c1-19(2,10-27)11-29-17-32-16(13-5-4-6-14(31-13)21(24,25)26)33-18(34-17)30-12-7-8-28-15(9-12)20(3,22)23/h4-9H,11H2,1-3H3,(H2,28,29,30,32,33,34)
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))
BDBM280114
PNG
(US10028961, Compound 267)
Show SMILES CC(C)(CNc1nc(Nc2ccnc(c2)C(C)(F)F)nc(n1)-c1cccc(n1)C(F)(F)F)C#N
Show InChI InChI=1S/C21H19F5N8/c1-19(2,10-27)11-29-17-32-16(13-5-4-6-14(31-13)21(24,25)26)33-18(34-17)30-12-7-8-28-15(9-12)20(3,22)23/h4-9H,11H2,1-3H3,(H2,28,29,30,32,33,34)
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