BindingDB logo
myBDB logout

BDBM280236 US10028961, Compound 394::US10172864, Compound 394

SMILES: FC(F)(F)c1cncc(n1)-c1nc(NC2CCC(F)(F)CC2)nc(Nc2ccnc(c2)C2(CC2)[N+]#[C-])n1

InChI Key: InChIKey=NZWQLAGSWXCELF-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 = 280236   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
IDH1 R132H


(Homo sapiens (Human))
BDBM280236
PNG
(US10028961, Compound 394 | US10172864, Compound 39...)
Show SMILES FC(F)(F)c1cncc(n1)-c1nc(NC2CCC(F)(F)CC2)nc(Nc2ccnc(c2)C2(CC2)[N+]#[C-])n1
Show InChI InChI=1S/C23H20F5N9/c1-29-21(7-8-21)16-10-14(4-9-31-16)33-20-36-18(15-11-30-12-17(34-15)23(26,27)28)35-19(37-20)32-13-2-5-22(24,25)6-3-13/h4,9-13H,2-3,5-8H2,(H2,31,32,33,35,36,37)
PDB

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a<50n/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)


BindingDB Entry DOI: 10.7270/Q2ZW1NXM
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM280236
PNG
(US10028961, Compound 394 | US10172864, Compound 39...)
Show SMILES FC(F)(F)c1cncc(n1)-c1nc(NC2CCC(F)(F)CC2)nc(Nc2ccnc(c2)C2(CC2)[N+]#[C-])n1
Show InChI InChI=1S/C23H20F5N9/c1-29-21(7-8-21)16-10-14(4-9-31-16)33-20-36-18(15-11-30-12-17(34-15)23(26,27)28)35-19(37-20)32-13-2-5-22(24,25)6-3-13/h4,9-13H,2-3,5-8H2,(H2,31,32,33,35,36,37)
PDB

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a<50n/an/an/an/an/an/a



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 US10172864 (2019)


BindingDB Entry DOI: 10.7270/Q2ZK5JQ3
More data for this
Ligand-Target Pair
IDH2(R140Q)


(Homo sapiens (Human))
BDBM280236
PNG
(US10028961, Compound 394 | US10172864, Compound 39...)
Show SMILES FC(F)(F)c1cncc(n1)-c1nc(NC2CCC(F)(F)CC2)nc(Nc2ccnc(c2)C2(CC2)[N+]#[C-])n1
Show InChI InChI=1S/C23H20F5N9/c1-29-21(7-8-21)16-10-14(4-9-31-16)33-20-36-18(15-11-30-12-17(34-15)23(26,27)28)35-19(37-20)32-13-2-5-22(24,25)6-3-13/h4,9-13H,2-3,5-8H2,(H2,31,32,33,35,36,37)
PDB

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a<50n/an/an/an/an/an/a



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 US10172864 (2019)


BindingDB Entry DOI: 10.7270/Q2ZK5JQ3
More data for this
Ligand-Target Pair
IDH2(R140Q)


(Homo sapiens (Human))
BDBM280236
PNG
(US10028961, Compound 394 | US10172864, Compound 39...)
Show SMILES FC(F)(F)c1cncc(n1)-c1nc(NC2CCC(F)(F)CC2)nc(Nc2ccnc(c2)C2(CC2)[N+]#[C-])n1
Show InChI InChI=1S/C23H20F5N9/c1-29-21(7-8-21)16-10-14(4-9-31-16)33-20-36-18(15-11-30-12-17(34-15)23(26,27)28)35-19(37-20)32-13-2-5-22(24,25)6-3-13/h4,9-13H,2-3,5-8H2,(H2,31,32,33,35,36,37)
PDB

GoogleScholar
PC cid
PC sid
UniChem
US Patent
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)


BindingDB Entry DOI: 10.7270/Q2ZW1NXM
More data for this
Ligand-Target Pair