Reaction Details Report a problem with these data
Target
72 kDa type IV collagenase
Ligand
BDBM50541627
Substrate
n/a
Meas. Tech.
ChEMBL_1985006 (CHEMBL4618412)
Kd
280±n/a nM
Citation
 Sarkar, P; Li, Z; Ren, W; Wang, S; Shao, S; Sun, J; Ren, X; Perkins, NG; Guo, Z; Chang, CA; Song, J; Xue, M Inhibiting Matrix Metalloproteinase-2 Activation by Perturbing Protein-Protein Interactions Using a Cyclic Peptide. J Med Chem 63:6979-6990 (2020) [PubMed]  Article 
Target
Name:
72 kDa type IV collagenase
Synonyms:
72 kDa gelatinase | 72 kDa type IV collagenase precursor | CLG4A | Gelatinase A | Gelatinase A (MMP-2) | MMP2 | MMP2_HUMAN | Matrix metalloproteinase-2 | Matrix metalloproteinase-2 (MMP 2) | Matrix metalloproteinase-2 (MMP2) | Matrix metalloproteinases 2 (MMP-2) | TBE-1
Type:
Enzyme
Mol. Mass.:
73870.36
Organism:
Homo sapiens (Human)
Description:
P08253
Residue:
660
Sequence:
MEALMARGALTGPLRALCLLGCLLSHAAAAPSPIIKFPGDVAPKTDKELAVQYLNTFYGCPKESCNLFVLKDTLKKMQKFFGLPQTGDLDQNTIETMRKPRCGNPDVANYNFFPRKPKWDKNQITYRIIGYTPDLDPETVDDAFARAFQVWSDVTPLRFSRIHDGEADIMINFGRWEHGDGYPFDGKDGLLAHAFAPGTGVGGDSHFDDDELWTLGEGQVVRVKYGNADGEYCKFPFLFNGKEYNSCTDTGRSDGFLWCSTTYNFEKDGKYGFCPHEALFTMGGNAEGQPCKFPFRFQGTSYDSCTTEGRTDGYRWCGTTEDYDRDKKYGFCPETAMSTVGGNSEGAPCVFPFTFLGNKYESCTSAGRSDGKMWCATTANYDDDRKWGFCPDQGYSLFLVAAHEFGHAMGLEHSQDPGALMAPIYTYTKNFRLSQDDIKGIQELYGASPDIDLGTGPTPTLGPVTPEICKQDIVFDGIAQIRGEIFFFKDRFIWRTVTPRDKPMGPLLVATFWPELPEKIDAVYEAPQEEKAVFFAGNEYWIYSASTLERGYPKPLTSLGLPPDVQRVDAAFNWSKNKKTYIFAGDKFWRYNEVKKKMDPGFPKLIADAWNAIPDNLDAVVDLQGGGHSYFFKGAYYLKLENQSLKSVKFGSIKSDWLGC
  
Inhibitor
Name:
BDBM50541627
Synonyms:
CHEMBL4646183
Type:
Small organic molecule
Emp. Form.:
C80H96N17O11
Mol. Mass.:
1471.725
SMILES:
[H][C@@]12CCCN1C(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@H](Cc1cn(CCCC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@]3([H])CCCN3C(=O)[C@H](Cc3c[nH]cn3)NC2=O)C(N)=O)nn1)NC(=O)CCCN(C)C(=O)c1ccccc1-c1c2ccc(cc2oc2cc(ccc12)=[N+](CC)CC)N(CC)CC |r,wU:31.71,22.77,47.51,1.0,wD:8.9,55.60,35.38,(32.71,-17.38,;31.18,-17.38,;32.21,-18.52,;31.44,-19.86,;29.93,-19.54,;29.77,-18.01,;28.43,-17.24,;28.43,-15.7,;27.1,-18.01,;27.1,-19.55,;28.32,-20.48,;29.81,-20.03,;30.69,-21.3,;29.76,-22.53,;30.05,-24.03,;28.89,-25.03,;27.44,-24.53,;27.15,-23.02,;28.31,-22.02,;25.76,-17.24,;24.43,-18.01,;24.43,-19.55,;23.1,-17.24,;23.12,-15.69,;22.19,-14.47,;22.62,-12.99,;21.36,-12.11,;21.32,-10.57,;22.64,-9.77,;23.99,-10.51,;26.34,-9.18,;26.02,-7.67,;27.17,-6.64,;28.69,-6.48,;29.32,-5.07,;29.6,-7.73,;31.13,-7.56,;31.76,-6.15,;33.29,-5.99,;33.91,-4.58,;33,-3.34,;33.62,-1.93,;31.46,-3.51,;30.85,-4.92,;28.98,-9.14,;29.89,-10.38,;29.27,-11.79,;31.42,-10.21,;30.64,-8.87,;32.19,-8.88,;33.69,-9.2,;33.86,-10.73,;32.45,-11.35,;32.13,-12.86,;30.67,-13.34,;33.28,-13.89,;34.74,-13.41,;35.89,-14.44,;35.72,-15.97,;37.13,-16.59,;38.16,-15.44,;37.39,-14.11,;32.96,-15.39,;31.5,-15.87,;30.35,-14.84,;24.56,-7.19,;23.41,-8.22,;24.24,-5.68,;20.13,-13.04,;20.64,-14.5,;21.76,-18.01,;20.43,-17.24,;20.43,-15.7,;19.1,-18.01,;17.76,-17.25,;16.43,-18.02,;15.09,-17.25,;15.09,-15.71,;13.76,-18.02,;12.98,-19.34,;12.43,-17.25,;12.43,-15.71,;11.1,-14.94,;9.76,-15.71,;9.77,-17.26,;11.1,-18.02,;11.11,-19.55,;9.78,-20.32,;8.45,-19.56,;7.13,-20.33,;7.14,-21.87,;8.46,-22.62,;9.78,-21.86,;11.11,-22.63,;12.44,-21.85,;13.76,-22.62,;15.09,-21.86,;15.1,-20.32,;13.77,-19.54,;12.44,-20.31,;16.42,-22.64,;17.76,-21.88,;19.09,-22.66,;16.41,-24.18,;17.74,-24.96,;5.81,-22.64,;5.81,-24.18,;4.48,-24.96,;4.47,-21.88,;3.14,-22.66,)|
Structure:
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