Reaction Details Report a problem with these data
Target
Collagenase 3
Ligand
BDBM50097590
Substrate
n/a
Meas. Tech.
ChEBML_106602
IC50
338±n/a nM
Citation
 Hudlicky, T; Oppong, K; Duan, C; Stanton, C; Laufersweiler, MJ; Natchus, MG Chemoenzymatic synthesis of functionalized cyclohexylglycines and alpha-methylcyclohexylglycines via Kazmaier-Claisen rearrangement. Bioorg Med Chem Lett 11:627-9 (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:
BDBM50097590
Synonyms:
2-(4-Hydroxy-cyclohexyl)-2-(4'-methoxy-biphenyl-4-sulfonylamino)-propionic acid | CHEMBL3084966
Type:
Small organic molecule
Emp. Form.:
C22H27NO6S
Mol. Mass.:
433.518
SMILES:
COc1ccc(cc1)-c1ccc(cc1)S(=O)(=O)N[C@](C)(C1CCC(O)CC1)C(O)=O |wD:18.19,(18.64,-.12,;17.31,.67,;15.97,-.09,;15.96,-1.63,;14.61,-2.39,;13.28,-1.61,;13.31,-.05,;14.64,.69,;11.95,-2.36,;11.95,-3.9,;10.6,-4.65,;9.29,-3.86,;9.29,-2.33,;10.62,-1.57,;7.94,-4.63,;8.7,-5.96,;7.16,-3.29,;6.61,-5.4,;6.63,-6.94,;8.17,-6.94,;6.63,-8.48,;7.96,-9.26,;7.96,-10.8,;6.63,-11.56,;6.63,-13.1,;5.3,-10.8,;5.3,-9.26,;5.09,-6.94,;4.32,-5.61,;3.94,-7.57,)|
Structure:
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