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Target
Collagenase 3
Ligand
BDBM50359732
Substrate
n/a
Meas. Tech.
ChEMBL_791981 (CHEMBL1930041)
IC50
4900±n/a nM
Citation
 La Pietra, V; Marinelli, L; Cosconati, S; Di Leva, FS; Nuti, E; Santamaria, S; Pugliesi, I; Morelli, M; Casalini, F; Rossello, A; La Motta, C; Taliani, S; Visse, R; Nagase, H; da Settimo, F; Novellino, E Identification of novel molecular scaffolds for the design of MMP-13 inhibitors: a first round of lead optimization. Eur J Med Chem 47:143-52 (2012) [PubMed]  Article
Target
Name:
Collagenase 3
Synonyms:
MMP-13 | MMP13 | MMP13_HUMAN | Matrix metalloproteinase-13 | Matrix metalloproteinase-13 (MMP-13) | Matrix metalloproteinase-13 (MMP13)
Type:
Enzyme
Mol. Mass.:
53808.06
Organism:
Homo sapiens (Human)
Description:
P45452
Residue:
471
Sequence:
MHPGVLAAFLFLSWTHCRALPLPSGGDEDDLSEEDLQFAERYLRSYYHPTNLAGILKENAASSMTERLREMQSFFGLEVTGKLDDNTLDVMKKPRCGVPDVGEYNVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFMLPDDDVQGIQSLYGPGDEDPNPKHPKTPDKCDPSLSLDAITSLRGETMIFKDRFFWRLHPQQVDAELFLTKSFWPELPNRIDAAYEHPSHDLIFIFRGRKFWALNGYDILEGYPKKISELGLPKEVKKISAAVHFEDTGKTLLFSGNQVWRYDDTNHIMDKDYPRLIEEDFPGIGDKVDAVYEKNGYIYFFNGPIQFEYSIWSNRIVRVMPANSILWC
  
Inhibitor
Name:
BDBM50359732
Synonyms:
CHEMBL1927208
Type:
Small organic molecule
Emp. Form.:
C20H13ClN2O5S
Mol. Mass.:
428.846
SMILES:
COc1cc(Cl)cc2cc(-c3cn(-c4cccc(c4)C(O)=O)c(=S)[nH]3)c(=O)oc12
Structure:
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