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BDBM280168 US10028961, Compound 321

SMILES: COc1ccc(F)c(n1)-c1nc(NC2CCC(F)(F)CC2)nc(NC2CCC(F)(F)CC2)n1

InChI Key: InChIKey=PUYRUGBORWDDDV-UHFFFAOYSA-N

Data: 3 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 3 hits for monomerid = 280168   
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))
BDBM280168
PNG
(US10028961, Compound 321)
Show SMILES COc1ccc(F)c(n1)-c1nc(NC2CCC(F)(F)CC2)nc(NC2CCC(F)(F)CC2)n1
Show InChI InChI=1S/C21H25F5N6O/c1-33-15-3-2-14(22)16(29-15)17-30-18(27-12-4-8-20(23,24)9-5-12)32-19(31-17)28-13-6-10-21(25,26)11-7-13/h2-3,12-13H,4-11H2,1H3,(H2,27,28,30,31,32)
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
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
IDH1 R132C


(Homo sapiens (human))
BDBM280168
PNG
(US10028961, Compound 321)
Show SMILES COc1ccc(F)c(n1)-c1nc(NC2CCC(F)(F)CC2)nc(NC2CCC(F)(F)CC2)n1
Show InChI InChI=1S/C21H25F5N6O/c1-33-15-3-2-14(22)16(29-15)17-30-18(27-12-4-8-20(23,24)9-5-12)32-19(31-17)28-13-6-10-21(25,26)11-7-13/h2-3,12-13H,4-11H2,1H3,(H2,27,28,30,31,32)
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a>1.00E+3n/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))
BDBM280168
PNG
(US10028961, Compound 321)
Show SMILES COc1ccc(F)c(n1)-c1nc(NC2CCC(F)(F)CC2)nc(NC2CCC(F)(F)CC2)n1
Show InChI InChI=1S/C21H25F5N6O/c1-33-15-3-2-14(22)16(29-15)17-30-18(27-12-4-8-20(23,24)9-5-12)32-19(31-17)28-13-6-10-21(25,26)11-7-13/h2-3,12-13H,4-11H2,1H3,(H2,27,28,30,31,32)
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a>1.00E+3n/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