Reaction Details Report a problem with these data
Target
Collagenase 3
Ligand
BDBM50305847
Substrate
n/a
Meas. Tech.
ChEMBL_605223 (CHEMBL1069934)
Ki
4.2±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:
BDBM50305847
Synonyms:
CHEMBL596304 | trans-4-((5-(2-(4-methoxybenzylcarbamoyl)-6-methylpyridin-4-yl)-2H-tetrazol-2-yl)methyl)cyclohexanecarboxylic acid
Type:
Small organic molecule
Emp. Form.:
C24H28N6O4
Mol. Mass.:
464.5169
SMILES:
COc1ccc(CNC(=O)c2cc(cc(C)n2)-c2nnn(C[C@H]3CC[C@@H](CC3)C(O)=O)n2)cc1 |r,wU:25.29,wD:22.22,(-9.22,-14.95,;-7.68,-14.93,;-6.89,-16.25,;-5.35,-16.23,;-4.56,-17.55,;-5.31,-18.89,;-4.52,-20.22,;-2.98,-20.2,;-2.2,-21.52,;-2.95,-22.86,;-.66,-21.5,;.1,-20.16,;1.64,-20.14,;2.43,-21.46,;1.68,-22.8,;2.47,-24.12,;.13,-22.83,;2.39,-18.8,;1.75,-17.39,;2.88,-16.35,;4.23,-17.1,;5.62,-16.45,;6.97,-17.2,;6.99,-18.74,;8.34,-19.49,;9.66,-18.69,;9.63,-17.15,;8.28,-16.41,;11.01,-19.44,;11.04,-20.98,;12.33,-18.65,;3.92,-18.61,;-6.85,-18.92,;-7.64,-17.6,)|