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BDBM280119 US10028961, Compound 272::US10172864, Compound 272

SMILES: Fc1ccc(cc1)[C@@H]1C[C@@H](C1)Nc1nc(N[C@H]2C[C@H](C2)c2ccc(F)cc2)nc(n1)-c1cccc(n1)C(F)(F)F

InChI Key: InChIKey=NMLSZZYWTRQLTB-MBEIMAIZSA-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 = 280119   
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))
BDBM280119
PNG
(US10028961, Compound 272 | US10172864, Compound 27...)
Show SMILES Fc1ccc(cc1)[C@@H]1C[C@@H](C1)Nc1nc(N[C@H]2C[C@H](C2)c2ccc(F)cc2)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C29H25F5N6/c30-20-8-4-16(5-9-20)18-12-22(13-18)35-27-38-26(24-2-1-3-25(37-24)29(32,33)34)39-28(40-27)36-23-14-19(15-23)17-6-10-21(31)11-7-17/h1-11,18-19,22-23H,12-15H2,(H2,35,36,38,39,40)/t18-,19-,22+,23+
GoogleScholar
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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 R132H


(Homo sapiens (human))
BDBM280119
PNG
(US10028961, Compound 272 | US10172864, Compound 27...)
Show SMILES Fc1ccc(cc1)[C@@H]1C[C@@H](C1)Nc1nc(N[C@H]2C[C@H](C2)c2ccc(F)cc2)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C29H25F5N6/c30-20-8-4-16(5-9-20)18-12-22(13-18)35-27-38-26(24-2-1-3-25(37-24)29(32,33)34)39-28(40-27)36-23-14-19(15-23)17-6-10-21(31)11-7-17/h1-11,18-19,22-23H,12-15H2,(H2,35,36,38,39,40)/t18-,19-,22+,23+
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
IDH1 R132C


(Homo sapiens (human))
BDBM280119
PNG
(US10028961, Compound 272 | US10172864, Compound 27...)
Show SMILES Fc1ccc(cc1)[C@@H]1C[C@@H](C1)Nc1nc(N[C@H]2C[C@H](C2)c2ccc(F)cc2)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C29H25F5N6/c30-20-8-4-16(5-9-20)18-12-22(13-18)35-27-38-26(24-2-1-3-25(37-24)29(32,33)34)39-28(40-27)36-23-14-19(15-23)17-6-10-21(31)11-7-17/h1-11,18-19,22-23H,12-15H2,(H2,35,36,38,39,40)/t18-,19-,22+,23+
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
IDH1 R132H


(Homo sapiens (human))
BDBM280119
PNG
(US10028961, Compound 272 | US10172864, Compound 27...)
Show SMILES Fc1ccc(cc1)[C@@H]1C[C@@H](C1)Nc1nc(N[C@H]2C[C@H](C2)c2ccc(F)cc2)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C29H25F5N6/c30-20-8-4-16(5-9-20)18-12-22(13-18)35-27-38-26(24-2-1-3-25(37-24)29(32,33)34)39-28(40-27)36-23-14-19(15-23)17-6-10-21(31)11-7-17/h1-11,18-19,22-23H,12-15H2,(H2,35,36,38,39,40)/t18-,19-,22+,23+
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 R132H


(Homo sapiens (human))
BDBM280119
PNG
(US10028961, Compound 272 | US10172864, Compound 27...)
Show SMILES Fc1ccc(cc1)[C@@H]1C[C@@H](C1)Nc1nc(N[C@H]2C[C@H](C2)c2ccc(F)cc2)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C29H25F5N6/c30-20-8-4-16(5-9-20)18-12-22(13-18)35-27-38-26(24-2-1-3-25(37-24)29(32,33)34)39-28(40-27)36-23-14-19(15-23)17-6-10-21(31)11-7-17/h1-11,18-19,22-23H,12-15H2,(H2,35,36,38,39,40)/t18-,19-,22+,23+
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))
BDBM280119
PNG
(US10028961, Compound 272 | US10172864, Compound 27...)
Show SMILES Fc1ccc(cc1)[C@@H]1C[C@@H](C1)Nc1nc(N[C@H]2C[C@H](C2)c2ccc(F)cc2)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C29H25F5N6/c30-20-8-4-16(5-9-20)18-12-22(13-18)35-27-38-26(24-2-1-3-25(37-24)29(32,33)34)39-28(40-27)36-23-14-19(15-23)17-6-10-21(31)11-7-17/h1-11,18-19,22-23H,12-15H2,(H2,35,36,38,39,40)/t18-,19-,22+,23+
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
IDH2(R140Q)


(Homo sapiens (Human))
BDBM280119
PNG
(US10028961, Compound 272 | US10172864, Compound 27...)
Show SMILES Fc1ccc(cc1)[C@@H]1C[C@@H](C1)Nc1nc(N[C@H]2C[C@H](C2)c2ccc(F)cc2)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C29H25F5N6/c30-20-8-4-16(5-9-20)18-12-22(13-18)35-27-38-26(24-2-1-3-25(37-24)29(32,33)34)39-28(40-27)36-23-14-19(15-23)17-6-10-21(31)11-7-17/h1-11,18-19,22-23H,12-15H2,(H2,35,36,38,39,40)/t18-,19-,22+,23+
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, then the reactio...


US Patent US10172864 (2019)

More data for this
Ligand-Target Pair
IDH2(R140Q)


(Homo sapiens (Human))
BDBM280119
PNG
(US10028961, Compound 272 | US10172864, Compound 27...)
Show SMILES Fc1ccc(cc1)[C@@H]1C[C@@H](C1)Nc1nc(N[C@H]2C[C@H](C2)c2ccc(F)cc2)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C29H25F5N6/c30-20-8-4-16(5-9-20)18-12-22(13-18)35-27-38-26(24-2-1-3-25(37-24)29(32,33)34)39-28(40-27)36-23-14-19(15-23)17-6-10-21(31)11-7-17/h1-11,18-19,22-23H,12-15H2,(H2,35,36,38,39,40)/t18-,19-,22+,23+
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, then the reactio...


US Patent US10028961 (2018)

More data for this
Ligand-Target Pair