Reaction Details Report a problem with these data
Target
Collagenase 3
Ligand
BDBM40462
Substrate
n/a
Meas. Tech.
ChEMBL_518658 (CHEMBL963566)
IC50
8400±n/a nM
Citation
 Lauer-Fields, JL; Minond, D; Chase, PS; Baillargeon, PE; Saldanha, SA; Stawikowska, R; Hodder, P; Fields, GB High throughput screening of potentially selective MMP-13 exosite inhibitors utilizing a triple-helical FRET substrate. Bioorg Med Chem 17:990-1005 (2009) [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:
BDBM40462
Synonyms:
5-[[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)thio]methyl]-2-furancarboxylic acid methyl ester | 5-[[[4-keto-5-(2-thienyl)-3H-thieno[2,3-d]pyrimidin-2-yl]thio]methyl]furan-2-carboxylic acid methyl ester | CHEMBL503470 | MLS000057191 | SMR000064798 | cid_2571427 | methyl 5-[(4-oxidanylidene-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate | methyl 5-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate
Type:
Small organic molecule
Emp. Form.:
C17H12N2O4S3
Mol. Mass.:
404.483
SMILES:
COC(=O)c1ccc(CSc2nc3scc(-c4cccs4)c3c(=O)[nH]2)o1
Structure:
Search PDB for entries with ligand similarity: