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BDBM195601 GSK321

SMILES: C[C@H](O)c1cccc(NC(=O)c2nn(Cc3ccc(F)cc3)c3[C@H](C)CN(Cc23)C(=O)c2ccc[nH]2)c1

InChI Key:

Data: 9 IC50

PDB links: 1 PDB ID matches this monomer.

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 9 hits for monomerid = 195601   
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
Isocitrate dehydrogenase [NADP] cytoplasmic


(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
PDB

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KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
antibodypedia
GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 46n/an/an/an/an/a25



Albert Einstein College of Medicine



Assay Description
For WT IDH1 and IDH2, reactions were conducted at room temperature in 384-well Greiner black microtiter plates in a total volume of 10 μL of ass...


Nat Chem Biol 11: 878-86 (2015)


Article DOI: 10.1038/nchembio.1930
BindingDB Entry DOI: 10.7270/Q2RR1X2G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
IDH1 R132H


(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
PDB

GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 4.60n/an/an/an/an/a25



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...


Nat Chem Biol 11: 878-86 (2015)


Article DOI: 10.1038/nchembio.1930
BindingDB Entry DOI: 10.7270/Q2RR1X2G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
IDH1 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
PDB

GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 3.80n/an/an/an/an/a25



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...


Nat Chem Biol 11: 878-86 (2015)


Article DOI: 10.1038/nchembio.1930
BindingDB Entry DOI: 10.7270/Q2RR1X2G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Isocitrate dehydrogenase 1 mutant (R132G)


(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
PDB

GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 2.90n/an/an/an/an/a25



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...


Nat Chem Biol 11: 878-86 (2015)


Article DOI: 10.1038/nchembio.1930
BindingDB Entry DOI: 10.7270/Q2RR1X2G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic


(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
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
antibodypedia
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PC cid
PC sid
PDB
UniChem
PDB
PubMed
n/an/a 3.80n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132C mutant (unknown origin) using alphaKG as substrate after 2 hrs by fluorescence assay


Bioorg Med Chem 25: 6379-6387 (2017)


BindingDB Entry DOI: 10.7270/Q26M39CG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Isocitrate dehydrogenase 2 mutant (R140Q)


(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
PDB

GoogleScholar
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 1.36E+3n/an/an/an/an/a25



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...


Nat Chem Biol 11: 878-86 (2015)


Article DOI: 10.1038/nchembio.1930
BindingDB Entry DOI: 10.7270/Q2RR1X2G
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase 2 mutant (R172S)


(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
PDB

GoogleScholar
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 1.03E+3n/an/an/an/an/a25



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...


Nat Chem Biol 11: 878-86 (2015)


Article DOI: 10.1038/nchembio.1930
BindingDB Entry DOI: 10.7270/Q2RR1X2G
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(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
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
antibodypedia
GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
PubMed
n/an/a 4.60n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) using alphaKG as substrate after 2 hrs by fluorescence assay


Bioorg Med Chem 25: 6379-6387 (2017)


BindingDB Entry DOI: 10.7270/Q26M39CG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Isocitrate dehydrogenase 2 (IDH2)


(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
PDB

Reactome pathway

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 496n/an/an/an/an/a25



Albert Einstein College of Medicine



Assay Description
For WT IDH1 and IDH2, reactions were conducted at room temperature in 384-well Greiner black microtiter plates in a total volume of 10 μL of ass...


Nat Chem Biol 11: 878-86 (2015)


Article DOI: 10.1038/nchembio.1930
BindingDB Entry DOI: 10.7270/Q2RR1X2G
More data for this
Ligand-Target Pair