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BDBM14236 5-(carboxymethoxy)-10-(cyclohexylamino)-3,7-dithiatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylic acid::thienobenzothiophene 26

SMILES: OC(=O)COc1c(sc2c1sc1cc(NC3CCCCC3)ccc21)C(O)=O

InChI Key: InChIKey=RJMPCXXQQFWWPL-UHFFFAOYSA-N

Data: 1 KI

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 14236   
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
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (Human))
BDBM14236
PNG
(5-(carboxymethoxy)-10-(cyclohexylamino)-3,7-dithia...)
Show SMILES OC(=O)COc1c(sc2c1sc1cc(NC3CCCCC3)ccc21)C(O)=O
Show InChI InChI=1S/C19H19NO5S2/c21-14(22)9-25-15-17-16(27-18(15)19(23)24)12-7-6-11(8-13(12)26-17)20-10-4-2-1-3-5-10/h6-8,10,20H,1-5,9H2,(H,21,22)(H,23,24)
PDB
MMDB

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DrugBank
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PC cid
PC sid
UniChem

Similars

Article
PubMed
740 -8.36n/an/an/an/an/an/a25



Wyeth Research



Assay Description
The enzymatic assay was carried out at room temperature in 96-well plates. The initial rate of PTPase-catalyzed hydrolysis of p-nitrophenol phosphate...


Bioorg Med Chem 14: 2162-77 (2006)


Article DOI: 10.1016/j.bmc.2005.11.005
BindingDB Entry DOI: 10.7270/Q289143K
More data for this
Ligand-Target Pair
3D
3D Structure (docked)