BindingDB logo
myBDB logout

BDBM280255 US10028961, Compound 414

SMILES: C[C@@H](Nc1cc(N[C@H](C)C2CC2)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1

InChI Key: InChIKey=MEKMADZCSPFPMP-VXGBXAGGSA-N

Data: 6 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 6 hits for monomerid = 280255   
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))
BDBM280255
PNG
(US10028961, Compound 414)
Show SMILES C[C@@H](Nc1cc(N[C@H](C)C2CC2)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1
Show InChI InChI=1S/C20H24F3N5/c1-11(13-6-7-13)24-17-10-18(25-12(2)14-8-9-14)28-19(27-17)15-4-3-5-16(26-15)20(21,22)23/h3-5,10-14H,6-9H2,1-2H3,(H2,24,25,27,28)/t11-,12-/m1/s1
GoogleScholar
AffyNet 
UniChem
n/an/a 75n/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
idh r132c nadph/ nadp


()
BDBM280255
PNG
(US10028961, Compound 414)
Show SMILES C[C@@H](Nc1cc(N[C@H](C)C2CC2)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1
Show InChI InChI=1S/C20H24F3N5/c1-11(13-6-7-13)24-17-10-18(25-12(2)14-8-9-14)28-19(27-17)15-4-3-5-16(26-15)20(21,22)23/h3-5,10-14H,6-9H2,1-2H3,(H2,24,25,27,28)/t11-,12-/m1/s1
GoogleScholar
AffyNet 
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))
BDBM280255
PNG
(US10028961, Compound 414)
Show SMILES C[C@@H](Nc1cc(N[C@H](C)C2CC2)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1
Show InChI InChI=1S/C20H24F3N5/c1-11(13-6-7-13)24-17-10-18(25-12(2)14-8-9-14)28-19(27-17)15-4-3-5-16(26-15)20(21,22)23/h3-5,10-14H,6-9H2,1-2H3,(H2,24,25,27,28)/t11-,12-/m1/s1
GoogleScholar
AffyNet 
UniChem
n/an/a 550n/an/an/an/a7.525



Agios Pharmaceuticals, Inc.

US Patent


Assay Description
The following describes the experimental procedures that can be used to obtain data on columns 3 and 6 of Table 4.A test compound is prepared as 10 m...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM280255
PNG
(US10028961, Compound 414)
Show SMILES C[C@@H](Nc1cc(N[C@H](C)C2CC2)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1
Show InChI InChI=1S/C20H24F3N5/c1-11(13-6-7-13)24-17-10-18(25-12(2)14-8-9-14)28-19(27-17)15-4-3-5-16(26-15)20(21,22)23/h3-5,10-14H,6-9H2,1-2H3,(H2,24,25,27,28)/t11-,12-/m1/s1
GoogleScholar
AffyNet 
UniChem
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)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM280255
PNG
(US10028961, Compound 414)
Show SMILES C[C@@H](Nc1cc(N[C@H](C)C2CC2)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1
Show InChI InChI=1S/C20H24F3N5/c1-11(13-6-7-13)24-17-10-18(25-12(2)14-8-9-14)28-19(27-17)15-4-3-5-16(26-15)20(21,22)23/h3-5,10-14H,6-9H2,1-2H3,(H2,24,25,27,28)/t11-,12-/m1/s1
GoogleScholar
AffyNet 
UniChem
n/an/a 550n/an/an/an/a7.525



Agios Pharmaceuticals, Inc.

US Patent


Assay Description
The following describes the experimental procedures that can be used to obtain data on columns 3 and 6 of Table 4.A test compound is prepared as 10 m...


US Patent US10028961 (2018)

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


()
BDBM280255
PNG
(US10028961, Compound 414)
Show SMILES C[C@@H](Nc1cc(N[C@H](C)C2CC2)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1
Show InChI InChI=1S/C20H24F3N5/c1-11(13-6-7-13)24-17-10-18(25-12(2)14-8-9-14)28-19(27-17)15-4-3-5-16(26-15)20(21,22)23/h3-5,10-14H,6-9H2,1-2H3,(H2,24,25,27,28)/t11-,12-/m1/s1
GoogleScholar
AffyNet 
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 and cofactor, the...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair