Reaction Details Report a problem with these data
Target
Collagenase 3
Ligand
BDBM50101732
Substrate
n/a
Meas. Tech.
ChEBML_106479
IC50
21±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:
BDBM50101732
Synonyms:
((R)-4'-Methoxy-biphenyl-4-sulfonylamino)-{4-[methyl-(morpholine-4-carbonyl)-amino]-cyclohexyl}-acetic acid | CHEMBL293854
Type:
Small organic molecule
Emp. Form.:
C27H35N3O7S
Mol. Mass.:
545.648
SMILES:
COc1ccc(cc1)-c1ccc(cc1)S(=O)(=O)N[C@H]([C@H]1CC[C@@H](CC1)N(C)C(=O)N1CCOCC1)C(O)=O |wU:19.21,wD:18.19,22.27,(19.04,3.61,;17.7,4.37,;16.37,3.58,;16.37,2.04,;15.04,1.27,;13.71,2.04,;13.71,3.58,;15.01,4.37,;12.37,1.27,;12.37,-.29,;11.04,-1.05,;9.71,-.29,;9.71,1.25,;11.04,2.04,;8.36,-1.05,;7.27,-2.15,;9.45,-2.15,;7.01,-.29,;5.68,-1.05,;5.68,-2.62,;7.01,-3.36,;7.01,-4.9,;5.66,-5.68,;4.35,-4.9,;4.35,-3.36,;5.68,-7.22,;7.01,-7.99,;4.35,-8.02,;4.35,-9.55,;3.01,-7.25,;1.68,-8.02,;.35,-7.25,;.35,-5.7,;1.68,-4.92,;3.01,-5.7,;4.35,-.29,;3.01,-1.05,;4.35,1.25,)|
Structure:
Search PDB for entries with ligand similarity: