Reaction Details Report a problem with these data
Target
Tyrosine-protein phosphatase non-receptor type 1
Ligand
BDBM15818
Substrate
n/a
Meas. Tech.
ChEMBL_570758 (CHEMBL1026933)
Ki
126±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:
BDBM15818
Synonyms:
1:1 mixture of diastereomers | 2-[(4-{2-[(4-{[(1S)-1-carboxy-3-(ethylsulfanyl)propyl]carbamoyl}butyl)carbamoyl]-2-acetamidoethyl}-2-ethylphenyl)amidoformic acid]benzoic acid | oxalyl-aryl-amino benzoic acid-based inhibitor 18
Type:
Small organic molecule
Emp. Form.:
C33H42N4O10S
Mol. Mass.:
686.772
SMILES:
CCSCC[C@H](NC(=O)CCCCNC(=O)C(Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c(CC)c1)NC(C)=O)C(O)=O |r|
Structure:
Search PDB for entries with ligand similarity: