Target
Collagenase 3
Ligand
BDBM50305847
Substrate
n/a
Meas. Tech.
ChEMBL_605223 (CHEMBL1069934)
Ki
4.2±n/a nM
Citation
 Schnute, MEO'Brien, PMNahra, JMorris, MHoward Roark, WHanau, CERuminski, PGScholten, JAFletcher, TRHamper, BCCarroll, JNPatt, WCShieh, HSCollins, BPavlovsky, AGPalmquist, KEAston, KWHitchcock, JRogers, MDMcDonald, JJohnson, ARMunie, GEWittwer, AJMan, CFSettle, SLNemirovskiy, OVickery, LEAgawal, ADyer, RDSunyer, 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 
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,)|
Structure:
Search PDB for entries with ligand similarity: