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BDBM50405318 4-CHLORO-BENZOIC ACID::4-Chlorobenzoic Acid::SAMPL4, O4

SMILES: OC(=O)c1ccc(Cl)cc1

InChI Key: InChIKey=XRHGYUZYPHTUJZ-UHFFFAOYSA-N

Data: 1 IC50  1 ITC

PDB links: 2 PDB IDs match 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 1 hit for monomerid = 50405318   
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))
BDBM50405318
PNG
(4-CHLORO-BENZOIC ACID | 4-Chlorobenzoic Acid | SAM...)
Show SMILES OC(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
PDB
MMDB

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CHEBI
DrugBank
KEGG
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PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 1.86E+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)


Article DOI: 10.1021/jm00153a009
BindingDB Entry DOI: 10.7270/Q2445NPZ
More data for this
Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 50405318
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
BDBM197287
JPEG
BDBM50405318
JPEG
PC cid
PC sid
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
-6.71n/an/a4.939.2024.9



University of California San Diego





J Comput Aided Mol Des 28: 305-17 (2014)