Reaction Details Report a problem with these data
Target
Collagenase 3
Ligand
BDBM50418803
Substrate
n/a
Meas. Tech.
ChEMBL_754229 (CHEMBL1798873)
IC50
125.89±n/a nM
Citation
 De Savi, C; Morley, AD; Ting, A; Nash, I; Karabelas, K; Wood, CM; James, M; Norris, SJ; Karoutchi, G; Rankine, N; Hamlin, G; Macfaul, PA; Ryan, D; Baker, SV; Hargreaves, D; Gerhardt, S Selective non zinc binding inhibitors of MMP13. Bioorg Med Chem Lett 21:4215-9 (2011) [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:
BDBM50418803
Synonyms:
CHEMBL1796296
Type:
Small organic molecule
Emp. Form.:
C28H27N3O3
Mol. Mass.:
453.5323
SMILES:
OC1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NCc2ccncc2)cc1 |(2.31,-40.59,;1.55,-41.94,;3.09,-41.93,;3.86,-43.26,;3.09,-44.6,;1.55,-44.6,;.78,-43.27,;2.1,-42.49,;2.5,-43.97,;.78,-40.6,;.01,-39.27,;-.77,-37.94,;-2.31,-37.94,;-3.08,-36.6,;-2.31,-35.27,;-3.08,-33.93,;-4.62,-33.93,;-5.39,-35.26,;-6.93,-35.26,;-7.69,-33.94,;-6.93,-32.61,;-5.39,-32.6,;-9.24,-33.94,;-10.01,-32.61,;-10,-35.28,;-11.56,-35.28,;-12.33,-33.95,;-11.56,-32.62,;-12.33,-31.28,;-13.87,-31.29,;-14.64,-32.63,;-13.87,-33.96,;-.77,-35.26,;0,-36.59,)|
Structure:
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