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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Isocitrate dehydrogenase 1 mutant (R132C)' AND taxid = 9606   
Target
(Institution)
LigandTarget
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 1 mutant (R132C)


(Homo sapiens (Human))
BDBM195601
PNG
(GSK321)
Show SMILES C[C@H](O)c1cccc(NC(=O)c2nn(Cc3ccc(F)cc3)c3[C@H](C)CN(Cc23)C(=O)c2ccc[nH]2)c1
Show InChI InChI=1/C28H28FN5O3/c1-17-14-33(28(37)24-7-4-12-30-24)16-23-25(27(36)31-22-6-3-5-20(13-22)18(2)35)32-34(26(17)23)15-19-8-10-21(29)11-9-19/h3-13,17-18,30,35H,14-16H2,1-2H3,(H,31,36)/t17-,18+/s2
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
AffyNet 
PDB
Article
PubMed
n/an/a 3.80n/an/an/an/an/an/a



Albert Einstein College of Medicine



Assay Description
RapidFire-MS/MS measurements of mutant IDH1 and IDH2 reactions were conducted at room temperature in 384-well Greiner polypropylene microtiter plates...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Isocitrate dehydrogenase 1 mutant (R132C)


(Homo sapiens (Human))
BDBM228659
PNG
((+)-2-(2-(1H-Benzo[d]imidazol-1-yl)-N-(3-fluorophe...)
Show SMILES Cc1ccccc1[C@@H](N(C(=O)Cn1cnc2ccccc12)c1cccc(F)c1)C(=O)NC1CCCC1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
n/an/a 30n/an/an/an/an/an/a



National Institutes of Health



Assay Description
The activity of IDH1 R132H and IDH1 R132C was measured in 384-well plates by coupling NADPH consumption to a diaphorase/resazurin-based detection sys...


Citation and Details
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase 1 mutant (R132C)


(Homo sapiens (Human))
BDBM228658
PNG
(rac-ML309)
Show SMILES Cc1ccccc1C(N(C(=O)Cn1cnc2ccccc12)c1cccc(F)c1)C(=O)NC1CCCC1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
n/an/a 62n/an/an/an/an/an/a



National Institutes of Health



Assay Description
The activity of IDH1 R132H and IDH1 R132C was measured in 384-well plates by coupling NADPH consumption to a diaphorase/resazurin-based detection sys...


Citation and Details
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase 1 mutant (R132C)


(Homo sapiens (Human))
BDBM195602
PNG
(GSK990)
Show SMILES Cc1cccc(NC(=O)c2nn(Cc3c[nH]cn3)c3CCN(Cc23)C(=O)c2ccc[nH]2)c1
Show InChI InChI=1S/C23H23N7O2/c1-15-4-2-5-16(10-15)27-22(31)21-18-13-29(23(32)19-6-3-8-25-19)9-7-20(18)30(28-21)12-17-11-24-14-26-17/h2-6,8,10-11,14,25H,7,9,12-13H2,1H3,(H,24,26)(H,27,31)
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
n/an/a 4.50E+3n/an/an/an/an/an/a



Albert Einstein College of Medicine



Assay Description
RapidFire-MS/MS measurements of mutant IDH1 and IDH2 reactions were conducted at room temperature in 384-well Greiner polypropylene microtiter plates...


Citation and Details
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase 1 mutant (R132C)


(Homo sapiens (Human))
BDBM228660
PNG
((-)-2-(2-(1H-Benzo[d]imidazol-1-yl)-N-(3-fluorophe...)
Show SMILES Cc1ccccc1[C@H](N(C(=O)Cn1cnc2ccccc12)c1cccc(F)c1)C(=O)NC1CCCC1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
n/an/a 1.50E+4n/an/an/an/an/an/a



National Institutes of Health



Assay Description
The activity of IDH1 R132H and IDH1 R132C was measured in 384-well plates by coupling NADPH consumption to a diaphorase/resazurin-based detection sys...


Citation and Details
More data for this
Ligand-Target Pair