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BDBM280121 US10028961, Compound 274::US10172864, Compound 274

SMILES: CC(C)(C)OC(=O)N1CCC(CC1)Nc1nc(NC2CCC(F)(F)CC2)nc(n1)-c1cccc(n1)C(F)(F)F

InChI Key: InChIKey=MMAPFCIIBGUZQG-UHFFFAOYSA-N

Data: 8 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 8 hits for monomerid = 280121   
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))
BDBM280121
PNG
(US10028961, Compound 274 | US10172864, Compound 27...)
Show SMILES CC(C)(C)OC(=O)N1CCC(CC1)Nc1nc(NC2CCC(F)(F)CC2)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C25H32F5N7O2/c1-23(2,3)39-22(38)37-13-9-16(10-14-37)32-21-35-19(17-5-4-6-18(33-17)25(28,29)30)34-20(36-21)31-15-7-11-24(26,27)12-8-15/h4-6,15-16H,7-14H2,1-3H3,(H2,31,32,34,35,36)
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
idh2 r140q 16 hr nadph/ nadp


()
BDBM280121
PNG
(US10028961, Compound 274 | US10172864, Compound 27...)
Show SMILES CC(C)(C)OC(=O)N1CCC(CC1)Nc1nc(NC2CCC(F)(F)CC2)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C25H32F5N7O2/c1-23(2,3)39-22(38)37-13-9-16(10-14-37)32-21-35-19(17-5-4-6-18(33-17)25(28,29)30)34-20(36-21)31-15-7-11-24(26,27)12-8-15/h4-6,15-16H,7-14H2,1-3H3,(H2,31,32,34,35,36)
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
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
IDH1 R132H


(Homo sapiens (human))
BDBM280121
PNG
(US10028961, Compound 274 | US10172864, Compound 27...)
Show SMILES CC(C)(C)OC(=O)N1CCC(CC1)Nc1nc(NC2CCC(F)(F)CC2)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C25H32F5N7O2/c1-23(2,3)39-22(38)37-13-9-16(10-14-37)32-21-35-19(17-5-4-6-18(33-17)25(28,29)30)34-20(36-21)31-15-7-11-24(26,27)12-8-15/h4-6,15-16H,7-14H2,1-3H3,(H2,31,32,34,35,36)
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
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)


(Homo sapiens (Human))
BDBM280121
PNG
(US10028961, Compound 274 | US10172864, Compound 27...)
Show SMILES CC(C)(C)OC(=O)N1CCC(CC1)Nc1nc(NC2CCC(F)(F)CC2)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C25H32F5N7O2/c1-23(2,3)39-22(38)37-13-9-16(10-14-37)32-21-35-19(17-5-4-6-18(33-17)25(28,29)30)34-20(36-21)31-15-7-11-24(26,27)12-8-15/h4-6,15-16H,7-14H2,1-3H3,(H2,31,32,34,35,36)
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 550n/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 and cofactor, the...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM280121
PNG
(US10028961, Compound 274 | US10172864, Compound 27...)
Show SMILES CC(C)(C)OC(=O)N1CCC(CC1)Nc1nc(NC2CCC(F)(F)CC2)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C25H32F5N7O2/c1-23(2,3)39-22(38)37-13-9-16(10-14-37)32-21-35-19(17-5-4-6-18(33-17)25(28,29)30)34-20(36-21)31-15-7-11-24(26,27)12-8-15/h4-6,15-16H,7-14H2,1-3H3,(H2,31,32,34,35,36)
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 550n/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)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM280121
PNG
(US10028961, Compound 274 | US10172864, Compound 27...)
Show SMILES CC(C)(C)OC(=O)N1CCC(CC1)Nc1nc(NC2CCC(F)(F)CC2)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C25H32F5N7O2/c1-23(2,3)39-22(38)37-13-9-16(10-14-37)32-21-35-19(17-5-4-6-18(33-17)25(28,29)30)34-20(36-21)31-15-7-11-24(26,27)12-8-15/h4-6,15-16H,7-14H2,1-3H3,(H2,31,32,34,35,36)
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 550n/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)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM280121
PNG
(US10028961, Compound 274 | US10172864, Compound 27...)
Show SMILES CC(C)(C)OC(=O)N1CCC(CC1)Nc1nc(NC2CCC(F)(F)CC2)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C25H32F5N7O2/c1-23(2,3)39-22(38)37-13-9-16(10-14-37)32-21-35-19(17-5-4-6-18(33-17)25(28,29)30)34-20(36-21)31-15-7-11-24(26,27)12-8-15/h4-6,15-16H,7-14H2,1-3H3,(H2,31,32,34,35,36)
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<1.00E+3n/an/an/an/an/an/a



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 US10172864 (2019)

More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM280121
PNG
(US10028961, Compound 274 | US10172864, Compound 27...)
Show SMILES CC(C)(C)OC(=O)N1CCC(CC1)Nc1nc(NC2CCC(F)(F)CC2)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C25H32F5N7O2/c1-23(2,3)39-22(38)37-13-9-16(10-14-37)32-21-35-19(17-5-4-6-18(33-17)25(28,29)30)34-20(36-21)31-15-7-11-24(26,27)12-8-15/h4-6,15-16H,7-14H2,1-3H3,(H2,31,32,34,35,36)
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
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