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TargetCollagenase
LigandBDBM50142270
Substrate/Competitorn/a
Meas. Tech.ChEMBL_1552458
Ki 6.3±n/a nM
Citation Ruminski, PGMassa, MStrohbach, JHanau, CESchmidt, MScholten, JAFletcher, TRHamper, BCCarroll, JNShieh, HSCaspers, NCollins, BGrapperhaus, MPalmquist, KECollins, JBaldus, JEHitchcock, JKleine, HPRogers, MDMcDonald, JMunie, GEMessing, DMPortolan, SWhiteley, LOSunyer, TSchnute, ME Discovery of N-(4-Fluoro-3-methoxybenzyl)-6-(2-(((2S,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl)methyl)-2H-tetrazol-5-yl)-2-methylpyrimidine-4-carboxamide. A Highly Selective and Orally Bioavailable Matrix Metalloproteinase-13 Inhibitor for the Potential Treatment of Osteoarthritis. J Med Chem59:313-27 (2016) [PubMed]  Article
More Info.:Get all data from this article,  Assay Method
 
Collagenase
Name:Matrix metalloproteinase (1 and 13)
Synonyms:Collagenase 3 | MMP-13 | Matrix metalloproteinase-13 | Matrix metalloproteinase-13 (MMP-13) | Matrix metalloproteinase-13 (MMP13)
Type:Enzyme
Mol. Mass.:53808.06
Organism:Homo sapiens (Human)
Description:n/a
Residue:471
Sequence:
MHPGVLAAFLFLSWTHCRALPLPSGGDEDDLSEEDLQFAERYLRSYYHPTNLAGILKENA
ASSMTERLREMQSFFGLEVTGKLDDNTLDVMKKPRCGVPDVGEYNVFPRTLKWSKMNLTY
RIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDGIADIMISFGIKEHGDFYPFDG
PSGLLAHAFPPGPNYGGDAHFDDDETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALM
FPIYTYTGKSHFMLPDDDVQGIQSLYGPGDEDPNPKHPKTPDKCDPSLSLDAITSLRGET
MIFKDRFFWRLHPQQVDAELFLTKSFWPELPNRIDAAYEHPSHDLIFIFRGRKFWALNGY
DILEGYPKKISELGLPKEVKKISAAVHFEDTGKTLLFSGNQVWRYDDTNHIMDKDYPRLI
EEDFPGIGDKVDAVYEKNGYIYFFNGPIQFEYSIWSNRIVRVMPANSILWC
Blast this sequence in BindingDB or PDB
  Blast E-value cutoff:
BDBM50142270
NameBDBM50142270
Synonyms:CHEMBL3758441
TypeSmall organic molecule
Emp. Form.C24H26F4N6O2
Mol. Mass.506.4959
SMILESCc1cc(cc(n1)C(=O)NCc1ccc(F)c(c1)C(F)(F)F)-c1nnn(C[C@H]2CC[C@H](CO)CC2)n1 |r,wU:27.28,wD:30.32,(-2.4,-1.39,;-1.33,-.77,;-1.33,.77,;,1.54,;1.33,.77,;1.33,-.77,;,-1.54,;2.67,-1.54,;3.73,-.93,;2.66,-3.08,;4,-3.86,;3.99,-5.4,;2.66,-6.16,;2.65,-7.7,;3.98,-8.48,;3.98,-9.71,;5.32,-7.71,;5.33,-6.17,;6.65,-8.49,;7.72,-7.88,;6.65,-9.72,;7.72,-9.11,;,3.08,;1.24,3.97,;.77,5.43,;-.77,5.43,;-1.68,6.67,;-1.05,8.08,;-1.95,9.33,;-1.32,10.73,;.21,10.89,;.84,12.3,;2.07,12.42,;1.11,9.64,;.48,8.24,;-1.25,3.96,)|
Structure
Search PDB for entries with ligand similarity:Similarity to this molecule at least:
n/a