Reaction Details Report a problem with these data
Target
Tyrosine-protein phosphatase non-receptor type 1
Ligand
BDBM13987
Substrate
n/a
Meas. Tech.
ChEMBL_570758 (CHEMBL1026933)
Ki
7943±n/a nM
Citation
 Brown, SP; Muchmore, SW Large-scale application of high-throughput molecular mechanics with Poisson-Boltzmann surface area for routine physics-based scoring of protein-ligand complexes. J Med Chem 52:3159-65 (2009) [PubMed]  Article 
Target
Name:
Tyrosine-protein phosphatase non-receptor type 1
Synonyms:
PTN1_HUMAN | PTP1B | PTPN1 | Protein tyrosine phosphatase 1B (PTP1B) | Protein tyrosine phosphatase-1B (PTP1B) | Protein-tyrosine phosphatase 1B | Protein-tyrosine phosphatase 1B (PTP1B) | Tyrosine-protein phosphatase non-receptor type 1 | Tyrosine-protein phosphatase non-receptor type 1 (PTP1B)
Type:
Protein phosphatase
Mol. Mass.:
49963.76
Organism:
Homo sapiens (Human)
Description:
Human recombinant GST-fusion PTP1B (1-435).
Residue:
435
Sequence:
MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHEDLEPPPEHIPPPPRPPKRILEPHNGKCREFFPNHQWVKEETQEDKDCPIKEEKGSPLNAAPYGIESMSQDTEVRSRVVGGSLRGAQAASPAKGEPSLPEKDEDHALSYWKPFLVNMCVATVLTAGAYLCYRFLFNSNT
  
Inhibitor
Name:
BDBM13987
Synonyms:
1:1 racemic mixture | 2-{4-[2-acetamido-2-({4-[3-hydroxy-2-(methoxycarbonyl)phenoxy]butyl}carbamoyl)ethyl]-2-hydroxyphenoxy}acetic acid | phosphotyrosyl mimetic 20
Type:
Small organic molecule
Emp. Form.:
C25H30N2O10
Mol. Mass.:
518.5131
SMILES:
COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(OCC(O)=O)c(O)c1)NC(C)=O
Structure:
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