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BDBM50219574 5-(3-benzylaminophenyl)-4-bromo-3-carboxymethoxythiophene-2-carboxylic acid::5-[3-(BENZYLAMINO)PHENYL]-4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID::CHEMBL243731

SMILES: OC(=O)COc1c(Br)c(sc1C(O)=O)-c1cccc(NCc2ccccc2)c1

InChI Key: InChIKey=XEQPGVUGYAUMSA-UHFFFAOYSA-N

Data: 1 KI

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 1 hit for monomerid = 50219574   
Target
(Institution)
LigandTarget
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
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50219574
PNG
(5-(3-benzylaminophenyl)-4-bromo-3-carboxymethoxyth...)
Show SMILES OC(=O)COc1c(Br)c(sc1C(O)=O)-c1cccc(NCc2ccccc2)c1
Show InChI InChI=1S/C20H16BrNO5S/c21-16-17(27-11-15(23)24)19(20(25)26)28-18(16)13-7-4-8-14(9-13)22-10-12-5-2-1-3-6-12/h1-9,22H,10-11H2,(H,23,24)(H,25,26)
PDB
MMDB

NCI pathway
Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
PDB
Article
PubMed
470n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B


J Med Chem 50: 4681-98 (2007)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)