Reaction Details Report a problem with these data
Target
Collagenase 3
Ligand
BDBM50305848
Substrate
n/a
Meas. Tech.
ChEMBL_605223 (CHEMBL1069934)
Ki
22±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:
BDBM50305848
Synonyms:
CHEMBL606811 | trans-4-((5-(2-(3-fluorobenzylcarbamoyl)-6-methylpyridin-4-yl)-2H-tetrazol-2-yl)methyl)cyclohexanecarboxylic acid
Type:
Small organic molecule
Emp. Form.:
C23H25FN6O3
Mol. Mass.:
452.4814
SMILES:
Cc1cc(cc(n1)C(=O)NCc1cccc(F)c1)-c1nnn(C[C@H]2CC[C@@H](CC2)C(O)=O)n1 |r,wU:26.31,wD:23.24,(28.54,-26.92,;27.75,-25.6,;28.5,-24.25,;27.71,-22.93,;26.17,-22.95,;25.41,-24.29,;26.2,-25.62,;23.87,-24.31,;23.12,-25.66,;23.09,-22.99,;21.55,-23.01,;20.76,-21.68,;21.51,-20.34,;20.72,-19.02,;19.18,-19.04,;18.43,-20.39,;16.89,-20.42,;19.22,-21.71,;28.46,-21.59,;27.82,-20.18,;28.95,-19.14,;30.3,-19.89,;31.7,-19.25,;33.04,-20,;33.06,-21.53,;34.41,-22.28,;35.73,-21.49,;35.7,-19.94,;34.36,-19.2,;37.08,-22.24,;37.11,-23.78,;38.4,-21.44,;30,-21.4,)|