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BDBM36135 4-toluic acid::4-tolylic acid

SMILES: Cc1ccc(cc1)C([O-])=O

InChI Key: InChIKey=LPNBBFKOUUSUDB-UHFFFAOYSA-M

Data: 1 IC50  6 ITC

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 1 hit for monomerid = 36135   
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
Thiopurine S-methyltransferase


(Homo sapiens (Human))
BDBM36135
PNG
(4-toluic acid | 4-tolylic acid)
Show SMILES Cc1ccc(cc1)C([O-])=O
Show InChI InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)/p-1
PDB
MMDB

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KEGG
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 2.88E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of purified human kidney thiopurine methyltransferase (TPMT)


J Med Chem 29: 354-8 (1986)


BindingDB Entry DOI: 10.7270/Q2445NPZ
More data for this
Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 6 hits for monomerid = 36135
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
BDBM36127
JPEG
BDBM36135
JPEG
CHEBI
PC cid
PC sid
CHEBI
KEGG
PC cid
PC sid
-3.36-0.933-2.442.466.9025



Japan Science and Technology Agency





J Am Chem Soc 124: 813-26 (2002)

BDBM36127
JPEG
BDBM36135
JPEG
CHEBI
PC cid
PC sid
CHEBI
KEGG
PC cid
PC sid
-3.35-0.883-2.462.456.9025



Japan Science and Technology Agency





J Am Chem Soc 124: 12361-71 (2002)

BDBM36127
JPEG
BDBM36135
JPEG
CHEBI
PC cid
PC sid
CHEBI
KEGG
PC cid
PC sid
-3.45-1.00-2.442.536.9025



Japan Science and Technology Agency





J Am Chem Soc 124: 12361-71 (2002)

BDBM11
JPEG
BDBM36135
JPEG
CHEBI
KEGG
MMDB
PC cid
PC sid
CHEBI
KEGG
PC cid
PC sid
-2.70-0.620-2.081.986.9025



Japan Science and Technology Agency





J Am Chem Soc 124: 12361-71 (2002)

BDBM11
JPEG
BDBM36135
JPEG
CHEBI
KEGG
MMDB
PC cid
PC sid
CHEBI
KEGG
PC cid
PC sid
-2.78-0.577-2.202.046.9025



Japan Science and Technology Agency





J Am Chem Soc 124: 12361-71 (2002)

BDBM11
JPEG
BDBM36135
JPEG
CHEBI
KEGG
MMDB
PC cid
PC sid
CHEBI
KEGG
PC cid
PC sid
-2.70-0.598-2.101.986.9025



Japan Science and Technology Agency





J Am Chem Soc 124: 813-26 (2002)