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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]' and Ligand = 'BDBM280220'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))
BDBM280220
PNG
(US10028961, Compound 378 | US10946023, Compound 37...)
Show SMILES FC(F)(F)c1cncc(n1)-c1nc(N[C@@H]2CCC(F)(F)C2)nc(Nc2ccnc(c2)C2(CC2)C#N)n1 |r|
Show InChI InChI=1S/C22H18F5N9/c23-21(24)3-1-13(8-21)32-19-35-17(14-9-29-10-16(33-14)22(25,26)27)34-18(36-19)31-12-2-6-30-15(7-12)20(11-28)4-5-20/h2,6-7,9-10,13H,1,3-5,8H2,(H2,30,31,32,34,35,36)/t13-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
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 US10946023 (2021)


BindingDB Entry DOI: 10.7270/Q2S46W3H
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))
BDBM280220
PNG
(US10028961, Compound 378 | US10946023, Compound 37...)
Show SMILES FC(F)(F)c1cncc(n1)-c1nc(N[C@@H]2CCC(F)(F)C2)nc(Nc2ccnc(c2)C2(CC2)C#N)n1 |r|
Show InChI InChI=1S/C22H18F5N9/c23-21(24)3-1-13(8-21)32-19-35-17(14-9-29-10-16(33-14)22(25,26)27)34-18(36-19)31-12-2-6-30-15(7-12)20(11-28)4-5-20/h2,6-7,9-10,13H,1,3-5,8H2,(H2,30,31,32,34,35,36)/t13-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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