Reaction Details Report a problem with these data
Target
Carboxylic ester hydrolase
Ligand
BDBM50371971
Substrate
n/a
Meas. Tech.
ChEMBL_92659 (CHEMBL877911)
IC50
30.9±n/a nM
Citation
 Wheelock, CE; Colvin, ME; Uemura, I; Olmstead, MM; Sanborn, JR; Nakagawa, Y; Jones, AD; Hammock, BD Use of ab initio calculations to predict the biological potency of carboxylesterase inhibitors. J Med Chem 45:5576-93 (2002) [PubMed]  Article 
Target
Name:
Carboxylic ester hydrolase
Synonyms:
CG8425-PA [Drosophila melanogaster]
Type:
PROTEIN
Mol. Mass.:
64506.23
Organism:
Drosophila melanogaster
Description:
ChEMBL_92659
Residue:
579
Sequence:
MIQQRMLQLLLLGQLLAGPGPFCAALATVDQLTVCPPSVGCLKGTNLQGYQSERFEAFMGIPYALPPIGDLRFSNPKVMPKLLGMYDASAPKMDCIQKNYLLPTPVVYGDEDCLYLNVYRPEIRKSALPVMVYIHGGGFFGGSAGPGVTGPEYFMDSGEVILVTMAYRLGPFGFLSTQDAVMSGNFGLKDQNLALRWVQRNIRFFGGDPQRVTIFGQSAGGVAAHMHLLSPRSHGLFHRVISMSGTANVPFAIAEQPLEQARLLAEFADVPDARNLSTVKLTKALRRINATKLLNAGDGLKYWDVDHMTNFRPVVEEGLEVDAFLNAHPMDMLAQGMPTSIPLLLGTVPGEGAVRVVNILGNETLRQSFNLRFDELLQELLEFPASFSQDRREKMMDLLVEVYFQGQHEVNELTVQGFMNLISDRGFKQPLYNTIHKNVCHTPNPVYLYSFNYQGPLSYASAYTSANVTGKYGVVHCDDLLYLFRSPLLFPDFQRNSTEAKVIHSFVDYFVHFAKFGKPRNSESLTPCSIEVLQSRPDGICDYHEFANAPDAYQGFEVHVASEFQTDRVNLWSHILNEK
  
Inhibitor
Name:
BDBM50371971
Synonyms:
CHEMBL440542
Type:
Small organic molecule
Emp. Form.:
C9H15F3OS
Mol. Mass.:
228.275
SMILES:
CCCCCCSCC(=O)C(F)(F)F
Structure:
Search PDB for entries with ligand similarity: