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BDBM13462 3-{3-[(3S)-3-(methylcarbamoyl)-7-(sulfoamino)-1,2,3,4-tetrahydroisoquinolin-2-yl]-3-oxopropyl}benzoic acid::Tetrahydroisoquinoline (TIQ) deriv. 10j

SMILES: CNC(=O)[C@@H]1Cc2ccc(NS(O)(=O)=O)cc2CN1C(=O)CCc1cccc(c1)C(O)=O

InChI Key: InChIKey=AQIMGTQPGXDDPP-LGWFVXIRNA-N

Data: 1 IC50

PDB links: 1 PDB ID matches this monomer. 1 PDB ID contains inhibitors having a similarity of 90% to 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 = 13462   
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 (PTP1B)


(Homo sapiens (human))
BDBM13462
PNG
(3-{3-[(3S)-3-(methylcarbamoyl)-7-(sulfoamino)-1,2,...)
Show SMILES CNC(=O)[C@@H]1Cc2ccc(NS(O)(=O)=O)cc2CN1C(=O)CCc1cccc(c1)C(O)=O |r|
Show InChI InChI=1/C21H23N3O7S/c1-22-20(26)18-11-14-6-7-17(23-32(29,30)31)10-16(14)12-24(18)19(25)8-5-13-3-2-4-15(9-13)21(27)28/h2-4,6-7,9-10,18,23H,5,8,11-12H2,1H3,(H,22,26)(H,27,28)(H,29,30,31)/t18-/s2
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PC cid
PC sid
PDB
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Similars

AffyNet 
MMDB
PDB
Article
PubMed
n/an/a 2.50E+3n/an/an/an/a7.022



Procter & Gamble Pharmaceuticals



Assay Description
The activity of PTP1B enzyme was assayed with DiFMUP as substrate. Hydrolysis of substrate was monitored on a Victor V plate reader (Wallac). Kinetic...


Bioorg Med Chem Lett 16: 1574-8 (2006)

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