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Target
Sequence
Name
&
Ki
IC50
Kd
EC50
Rate constants
ΔG°
ΔH°
-TΔS°
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Ki
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null
SMILES:
CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CC2CCC1CO2
InChI Key:
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
5
hits for monomerid = 50586268
Target/Host
(Institution)
Ligand
Target/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
k
off
s
-1
k
on
M
-1
s
-1
pH
Temp
°C
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human))
BDBM50586268
(CHEMBL5079148)
Show SMILES
CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CC2CCC1CO2 |r|
Show InChI
PDB
KEGG
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B.MOAD
antibodypedia
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AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
22
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...
Citation and Details
Article DOI:
10.1021/acsmedchemlett.2c00089
BindingDB Entry DOI:
10.7270/Q2RJ4PCP
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human))
BDBM50586268
(CHEMBL5079148)
Show SMILES
CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CC2CCC1CO2 |r|
Show InChI
PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
>5.00E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of IDH1 (unknown origin)
Citation and Details
Article DOI:
10.1021/acsmedchemlett.2c00089
BindingDB Entry DOI:
10.7270/Q2RJ4PCP
More data for this
Ligand-Target Pair
Cytochrome P450 3A4
(Homo sapiens (Human))
BDBM50586268
(CHEMBL5079148)
Show SMILES
CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CC2CCC1CO2 |r|
Show InChI
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
1
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of CYP3A4 (unknown origin)
Citation and Details
Article DOI:
10.1021/acsmedchemlett.2c00089
BindingDB Entry DOI:
10.7270/Q2RJ4PCP
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human))
BDBM50586268
(CHEMBL5079148)
Show SMILES
CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CC2CCC1CO2 |r|
Show InChI
PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
1.80E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of PXR (unknown origin)
Citation and Details
Article DOI:
10.1021/acsmedchemlett.2c00089
BindingDB Entry DOI:
10.7270/Q2RJ4PCP
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial
(Homo sapiens (Human))
BDBM50586268
(CHEMBL5079148)
Show SMILES
CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CC2CCC1CO2 |r|
Show InChI
PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
>5.00E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of IDH2 (unknown origin)
Citation and Details
Article DOI:
10.1021/acsmedchemlett.2c00089
BindingDB Entry DOI:
10.7270/Q2RJ4PCP
More data for this
Ligand-Target Pair
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