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Target
Collagenase 3
Ligand
BDBM50305849
Substrate
n/a
Meas. Tech.
ChEMBL_605223 (CHEMBL1069934)
Ki
6.7±n/a nM
Citation
 Schnute, ME; O'Brien, PM; Nahra, J; Morris, M; Howard Roark, W; Hanau, CE; Ruminski, PG; Scholten, JA; Fletcher, TR; Hamper, BC; Carroll, JN; Patt, WC; Shieh, HS; Collins, B; Pavlovsky, AG; Palmquist, KE; Aston, KW; Hitchcock, J; Rogers, MD; McDonald, J; Johnson, AR; Munie, GE; Wittwer, AJ; Man, CF; Settle, SL; Nemirovskiy, O; Vickery, LE; Agawal, A; Dyer, RD; Sunyer, T Discovery of (pyridin-4-yl)-2H-tetrazole as a novel scaffold to identify highly selective matrix metalloproteinase-13 inhibitors for the treatment of osteoarthritis. Bioorg Med Chem Lett 20:576-80 (2010) [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:
BDBM50305849
Synonyms:
CHEMBL593257 | trans-4-((5-(2-(3-cyanobenzylcarbamoyl)-6-methylpyridin-4-yl)-2H-tetrazol-2-yl)methyl)cyclohexanecarboxylic acid
Type:
Small organic molecule
Emp. Form.:
C24H25N7O3
Mol. Mass.:
459.5004
SMILES:
Cc1cc(cc(n1)C(=O)NCc1cccc(c1)C#N)-c1nnn(C[C@H]2CC[C@@H](CC2)C(O)=O)n1 |r,wU:27.32,wD:24.25,(4.38,-39.29,;3.59,-37.97,;4.33,-36.63,;3.55,-35.31,;2,-35.32,;1.25,-36.67,;2.04,-38,;-.29,-36.69,;-1.05,-38.03,;-1.08,-35.36,;-2.62,-35.38,;-3.41,-34.06,;-2.66,-32.72,;-3.44,-31.4,;-4.98,-31.41,;-5.74,-32.77,;-4.95,-34.08,;-7.28,-32.8,;-8.82,-32.82,;4.3,-33.96,;3.66,-32.56,;4.79,-31.51,;6.13,-32.27,;7.53,-31.62,;8.88,-32.37,;8.9,-33.9,;10.24,-34.65,;11.56,-33.86,;11.53,-32.31,;10.19,-31.57,;12.92,-34.61,;12.94,-36.15,;14.24,-33.82,;5.83,-33.78,)|
Structure:
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