Reaction Details 
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Palmitoleoyl-protein carboxylesterase NOTUM
Ligand
BDBM50543199
Substrate
n/a
Meas. Tech.
ChEMBL_1988736 (CHEMBL4622283)
IC50
200±n/a nM
Citation
Mahy, W; Patel, M; Steadman, D; Woodward, HL; Atkinson, BN; Svensson, F; Willis, NJ; Flint, A; Papatheodorou, D; Zhao, Y; Vecchia, L; Ruza, RR; Hillier, J; Frew, S; Monaghan, A; Costa, A; Bictash, M; Walter, MW; Jones, EY; Fish, PV Screening of a Custom-Designed Acid Fragment Library Identifies 1-Phenylpyrroles and 1-Phenylpyrrolidines as Inhibitors of Notum Carboxylesterase Activity. J Med Chem 63:9464-9483 (2020) [PubMed] ArticleMore Info.:
Target
Name:
Palmitoleoyl-protein carboxylesterase NOTUM
Synonyms:
NOTUM | NOTUM_HUMAN | Palmitoleoyl-protein carboxylesterase NOTUM | hNOTUM
Type:
PROTEIN
Mol. Mass.:
55706.36
Organism:
Homo sapiens (Human)
Description:
ChEMBL_116492
Residue:
496
Sequence:
MGRGVRVLLLLSLLHCAGGSEGRKTWRRRGQQPPPPPRTEAAPAAGQPVESFPLDFTAVEGNMDSFMAQVKSLAQSLYPCSAQQLNEDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRCPVFVVQWLFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHDSHKASKTPLKGCPVHLVDSCPWPHCNPSCPTVRDQFTGQEMNVAQFLMHMGFDMQTVAQPQGLEPSELLGMLSNGS
Inhibitor
Name:
BDBM50543199
Synonyms:
CHEMBL4639422
Type:
Small organic molecule
Emp. Form.:
C16H16FNO2
Mol. Mass.:
273.3021
SMILES:
Cc1cc(C(O)=O)c(C)n1-c1cccc(C2CC2)c1F |(13.24,-31.79,;14.72,-31.36,;15.23,-29.9,;16.77,-29.94,;17.71,-28.72,;19.24,-28.92,;17.12,-27.3,;17.21,-31.42,;18.66,-31.93,;15.94,-32.29,;15.9,-33.82,;14.55,-34.56,;14.51,-36.1,;15.82,-36.9,;17.18,-36.16,;18.5,-36.95,;19.24,-38.3,;20.04,-36.98,;17.21,-34.62,;18.56,-33.88,)|
Structure:
