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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'IDH1 R132H' and Ligand = 'BDBM280112'   
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
IDH1 R132H


(Homo sapiens (human))
BDBM280112
PNG
(US10028961, Compound 265 | US10172864, Compound 26...)
Show SMILES FC1(F)CC2(CC(C2)Nc2nc(NC3CC4(C3)CC(F)(F)C4)nc(n2)-c2cccc(Cl)n2)C1
Show InChI InChI=1S/C22H23ClF4N6/c23-15-3-1-2-14(30-15)16-31-17(28-12-4-19(5-12)8-21(24,25)9-19)33-18(32-16)29-13-6-20(7-13)10-22(26,27)11-20/h1-3,12-13H,4-11H2,(H2,28,29,31,32,33)
PDB

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))
BDBM280112
PNG
(US10028961, Compound 265 | US10172864, Compound 26...)
Show SMILES FC1(F)CC2(CC(C2)Nc2nc(NC3CC4(C3)CC(F)(F)C4)nc(n2)-c2cccc(Cl)n2)C1
Show InChI InChI=1S/C22H23ClF4N6/c23-15-3-1-2-14(30-15)16-31-17(28-12-4-19(5-12)8-21(24,25)9-19)33-18(32-16)29-13-6-20(7-13)10-22(26,27)11-20/h1-3,12-13H,4-11H2,(H2,28,29,31,32,33)
PDB

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))
BDBM280112
PNG
(US10028961, Compound 265 | US10172864, Compound 26...)
Show SMILES FC1(F)CC2(CC(C2)Nc2nc(NC3CC4(C3)CC(F)(F)C4)nc(n2)-c2cccc(Cl)n2)C1
Show InChI InChI=1S/C22H23ClF4N6/c23-15-3-1-2-14(30-15)16-31-17(28-12-4-19(5-12)8-21(24,25)9-19)33-18(32-16)29-13-6-20(7-13)10-22(26,27)11-20/h1-3,12-13H,4-11H2,(H2,28,29,31,32,33)
PDB

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))
BDBM280112
PNG
(US10028961, Compound 265 | US10172864, Compound 26...)
Show SMILES FC1(F)CC2(CC(C2)Nc2nc(NC3CC4(C3)CC(F)(F)C4)nc(n2)-c2cccc(Cl)n2)C1
Show InChI InChI=1S/C22H23ClF4N6/c23-15-3-1-2-14(30-15)16-31-17(28-12-4-19(5-12)8-21(24,25)9-19)33-18(32-16)29-13-6-20(7-13)10-22(26,27)11-20/h1-3,12-13H,4-11H2,(H2,28,29,31,32,33)
PDB

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))
BDBM280112
PNG
(US10028961, Compound 265 | US10172864, Compound 26...)
Show SMILES FC1(F)CC2(CC(C2)Nc2nc(NC3CC4(C3)CC(F)(F)C4)nc(n2)-c2cccc(Cl)n2)C1
Show InChI InChI=1S/C22H23ClF4N6/c23-15-3-1-2-14(30-15)16-31-17(28-12-4-19(5-12)8-21(24,25)9-19)33-18(32-16)29-13-6-20(7-13)10-22(26,27)11-20/h1-3,12-13H,4-11H2,(H2,28,29,31,32,33)
PDB

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