Reaction Details  Report a problem with these data
Target
72 kDa type IV collagenase
Ligand
BDBM50541632
Substrate
n/a
Meas. Tech.
ChEMBL_1985004 (CHEMBL4618410)
Kd
21000±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:
BDBM50541632
Synonyms:
CHEMBL4642352
Type:
Small organic molecule
Emp. Form.:
C74H93N18O12
Mol. Mass.:
1426.6431
SMILES:
[H][C@@]12CCCN1C(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1cn(CCCC[C@H](NC2=O)C(N)=O)nn1)NC(=O)CCCN(C)C(=O)c1ccccc1-c1c2ccc(cc2oc2cc(ccc12)=[N+](CC)CC)N(CC)CC)[C@@H](C)O |r,wU:45.68,40.44,1.0,54.62,wD:103.114,30.33,8.9,22.25,(31.68,-7.91,;31.33,-6.42,;31.46,-4.88,;32.96,-4.53,;33.76,-5.85,;32.76,-7.01,;33.99,-7.94,;35.41,-7.34,;33.8,-9.47,;35.03,-10.4,;36.45,-9.79,;36.8,-8.29,;38.33,-8.16,;38.93,-9.57,;40.38,-10.07,;40.68,-11.57,;39.51,-12.59,;38.06,-12.09,;37.77,-10.58,;32.39,-10.07,;31.59,-11.39,;30.05,-11.36,;32.33,-12.74,;33.87,-12.77,;34.61,-14.12,;36.15,-14.15,;33.82,-15.44,;31.53,-14.06,;29.99,-14.02,;29.25,-12.68,;29.19,-15.34,;29.94,-16.69,;31.48,-16.72,;32.41,-15.49,;33.86,-15.99,;33.83,-17.53,;32.36,-17.97,;27.65,-15.31,;26.86,-16.63,;27.6,-17.98,;25.32,-16.6,;23.77,-16.59,;24.57,-15.25,;23.04,-15.21,;22.24,-16.53,;22.29,-13.86,;23.12,-12.55,;22.68,-11.07,;23.74,-9.96,;23.01,-8.6,;23.68,-7.22,;26,-6.54,;25.97,-5,;27.28,-4.2,;28.63,-4.94,;28.67,-6.48,;30.02,-7.22,;30.05,-8.76,;29.95,-4.14,;29.53,-2.66,;31.49,-4.14,;21.5,-8.88,;21.29,-10.41,;20.75,-13.83,;20.01,-12.48,;20.81,-11.17,;18.47,-12.45,;17.73,-11.1,;16.19,-11.07,;15.45,-9.72,;16.24,-8.41,;13.91,-9.69,;12.55,-10.42,;13.16,-8.34,;13.96,-7.03,;13.22,-5.68,;11.68,-5.65,;10.88,-6.97,;11.63,-8.32,;10.84,-9.63,;9.3,-9.6,;8.56,-8.27,;7.03,-8.24,;6.24,-9.55,;6.99,-10.89,;8.51,-10.91,;9.25,-12.26,;10.79,-12.28,;11.52,-13.63,;13.06,-13.67,;13.86,-12.36,;13.13,-11.01,;11.59,-10.97,;13.79,-15.03,;15.33,-15.07,;16.06,-16.42,;12.98,-16.34,;13.71,-17.69,;4.7,-9.53,;3.91,-10.85,;2.37,-10.83,;3.95,-8.19,;2.42,-8.16,;24.52,-17.91,;22.98,-17.79,;25.09,-19.34,)|
Structure:
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