Reaction Details Report a problem with these data
Target
Collagenase 3
Ligand
BDBM50305853
Substrate
n/a
Meas. Tech.
ChEMBL_605223 (CHEMBL1069934)
Ki
7.5±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:
BDBM50305853
Synonyms:
CHEMBL595842 | trans-4-((5-(2-(3,4-difluorobenzylcarbamoyl)-6-methylpyridin-4-yl)-2H-tetrazol-2-yl)methyl)cyclohexanecarboxylic acid
Type:
Small organic molecule
Emp. Form.:
C23H24F2N6O3
Mol. Mass.:
470.4719
SMILES:
Cc1cc(cc(n1)C(=O)NCc1ccc(F)c(F)c1)-c1nnn(C[C@H]2CC[C@@H](CC2)C(O)=O)n1 |r,wU:27.32,wD:24.25,(31.3,-8.85,;30.5,-7.53,;31.25,-6.18,;30.46,-4.86,;28.92,-4.88,;28.17,-6.23,;28.95,-7.55,;26.63,-6.24,;25.87,-7.59,;25.84,-4.92,;24.3,-4.94,;23.51,-3.62,;24.26,-2.28,;23.48,-.95,;21.94,-.97,;21.15,.35,;21.18,-2.32,;19.64,-2.35,;21.97,-3.64,;31.22,-3.52,;30.58,-2.12,;31.71,-1.07,;33.05,-1.82,;34.45,-1.18,;35.79,-1.93,;35.82,-3.46,;37.16,-4.21,;38.48,-3.42,;38.45,-1.87,;37.11,-1.13,;39.84,-4.17,;39.86,-5.71,;41.16,-3.38,;32.75,-3.33,)|