Reaction Details Report a problem with these data
Target
Collagenase 3
Ligand
BDBM50101725
Substrate
n/a
Meas. Tech.
ChEBML_106479
IC50
0.800000±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:
BDBM50101725
Synonyms:
CHEMBL300771 | [4-(Acetyl-benzyl-amino)-cyclohexyl]-((S)-4'-methoxy-biphenyl-4-sulfonylamino)-acetic acid
Type:
Small organic molecule
Emp. Form.:
C30H34N2O6S
Mol. Mass.:
550.666
SMILES:
COc1ccc(cc1)-c1ccc(cc1)S(=O)(=O)N[C@H](C1CCC(CC1)N(Cc1ccccc1)C(C)=O)C(O)=O |wD:18.19,(17.8,3.17,;16.46,3.94,;15.13,3.17,;15.14,1.61,;13.81,.84,;12.48,1.61,;12.47,3.14,;13.79,3.92,;11.15,.83,;11.15,-.71,;9.81,-1.48,;8.48,-.71,;8.48,.83,;9.81,1.6,;7.15,-1.48,;8.24,-2.57,;6.05,-2.57,;5.81,-.71,;4.46,-1.48,;4.48,-3.02,;5.81,-3.78,;5.79,-5.32,;4.46,-6.09,;3.13,-5.32,;3.13,-3.79,;4.46,-7.63,;5.79,-8.41,;5.79,-9.95,;7.12,-10.71,;7.12,-12.23,;5.79,-13.02,;4.44,-12.23,;4.44,-10.71,;3.13,-8.4,;3.13,-9.94,;1.8,-7.63,;3.13,-.71,;1.8,-1.48,;3.13,.83,)|
Structure:
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