Reaction Details Report a problem with these data
Target
Collagenase 3
Ligand
BDBM50305856
Substrate
n/a
Meas. Tech.
ChEMBL_605223 (CHEMBL1069934)
Ki
0.260000±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
More Info.:
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:
BDBM50305856
Synonyms:
CHEMBL603206 | trans-4-((5-(2-(3-chloro-4-fluorobenzylcarbamoyl)-6-methylpyridin-4-yl)-2H-tetrazol-2-yl)methyl)cyclohexanecarboxylic acid
Type:
Small organic molecule
Emp. Form.:
C23H24ClFN6O3
Mol. Mass.:
486.926
SMILES:
Cc1cc(cc(n1)C(=O)NCc1ccc(F)c(Cl)c1)-c1nnn(C[C@H]2CC[C@@H](CC2)C(O)=O)n1 |r,wU:27.32,wD:24.25,(3.2,-37.11,;2.41,-35.78,;3.16,-34.44,;2.37,-33.12,;.83,-33.14,;.07,-34.48,;.86,-35.81,;-1.47,-34.5,;-2.22,-35.84,;-2.25,-33.18,;-3.79,-33.2,;-4.58,-31.87,;-3.83,-30.53,;-4.62,-29.21,;-6.16,-29.23,;-6.95,-27.91,;-6.91,-30.58,;-8.45,-30.61,;-6.12,-31.9,;3.12,-31.78,;2.48,-30.37,;3.61,-29.33,;4.96,-30.08,;6.36,-29.44,;7.7,-30.18,;7.72,-31.72,;9.07,-32.47,;10.39,-31.68,;10.36,-30.13,;9.02,-29.39,;11.74,-32.43,;11.77,-33.96,;13.06,-31.63,;4.66,-31.59,)|