Reaction Details Report a problem with these data
Target
Collagenase 3
Ligand
BDBM50305854
Substrate
n/a
Meas. Tech.
ChEMBL_605223 (CHEMBL1069934)
Ki
1.4±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:
BDBM50305854
Synonyms:
CHEMBL604139 | trans-4-((5-(2-(4-fluoro-3-hydroxybenzylcarbamoyl)-6-methylpyridin-4-yl)-2H-tetrazol-2-yl)methyl)cyclohexanecarboxylic acid
Type:
Small organic molecule
Emp. Form.:
C23H25FN6O4
Mol. Mass.:
468.4808
SMILES:
Cc1cc(cc(n1)C(=O)NCc1ccc(F)c(O)c1)-c1nnn(C[C@H]2CC[C@@H](CC2)C(O)=O)n1 |r,wU:27.32,wD:24.25,(2.92,-23.18,;2.12,-21.86,;2.87,-20.52,;2.08,-19.2,;.54,-19.22,;-.21,-20.56,;.57,-21.89,;-1.75,-20.58,;-2.51,-21.92,;-2.54,-19.26,;-4.08,-19.27,;-4.87,-17.95,;-4.12,-16.61,;-4.9,-15.29,;-6.44,-15.31,;-7.23,-13.98,;-7.2,-16.66,;-8.74,-16.68,;-6.41,-17.98,;2.84,-17.86,;2.19,-16.45,;3.32,-15.41,;4.67,-16.16,;6.07,-15.51,;7.41,-16.26,;7.44,-17.8,;8.78,-18.54,;10.1,-17.75,;10.07,-16.21,;8.73,-15.46,;11.45,-18.5,;11.48,-20.04,;12.77,-17.71,;4.37,-17.67,)|