Reaction Details Report a problem with these data
Target
Collagenase 3
Ligand
BDBM50101731
Substrate
n/a
Meas. Tech.
ChEBML_106479
IC50
100±n/a nM
Citation
 Tullis, JS; Laufersweiler, MJ; VanRens, JC; Natchus, MG; Bookland, RG; Almstead, NG; Pikul, S; De, B; Hsieh, LC; Janusz, MJ; Branch, TM; Peng, SX; Jin, YY; Hudlicky, T; Oppong, K The development of new carboxylic acid-based MMP inhibitors derived from a cyclohexylglycine scaffold. Bioorg Med Chem Lett 11:1975-9 (2001) [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:
BDBM50101731
Synonyms:
(R)-(4'-Methoxy-biphenyl-4-sulfonylamino)-[4-(2-oxo-pyrrolidin-1-yl)-cyclohexyl]-acetic acid | CHEMBL418461
Type:
Small organic molecule
Emp. Form.:
C25H30N2O6S
Mol. Mass.:
486.581
SMILES:
COc1ccc(cc1)-c1ccc(cc1)S(=O)(=O)N[C@H]([C@H]1CC[C@H](CC1)N1CCCC1=O)C(O)=O |wU:22.27,19.26,wD:18.19,(22.1,2.89,;20.76,3.64,;19.44,2.87,;18.08,3.64,;16.76,2.87,;16.77,1.32,;18.11,.56,;19.44,1.32,;15.45,.56,;14.11,1.32,;12.79,.53,;12.79,-1.01,;14.11,-1.75,;15.45,-1.01,;11.45,-1.75,;12.52,-2.86,;10.34,-2.86,;10.11,-1.01,;8.78,-1.75,;8.78,-3.32,;10.11,-4.06,;10.11,-5.6,;8.75,-6.37,;7.43,-5.6,;7.43,-4.06,;8.78,-7.9,;10.01,-8.83,;9.53,-10.29,;7.99,-10.29,;7.52,-8.83,;6.07,-8.33,;7.44,-1.01,;6.09,-1.75,;7.43,.53,)|
Structure:
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