Reaction Details Report a problem with these data
Target
72 kDa type IV collagenase
Ligand
BDBM50541630
Substrate
n/a
Meas. Tech.
ChEMBL_1985004 (CHEMBL4618410)
Kd
22000±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:
BDBM50541630
Synonyms:
CHEMBL4633082
Type:
Small organic molecule
Emp. Form.:
C71H93N14O14
Mol. Mass.:
1366.583
SMILES:
[H][C@@]12CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(O)=O)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(C)C |r,wU:39.60,1.0,48.54,wD:35.104,26.28,8.9,14.15,(33.4,-38.9,;33.05,-37.41,;33.18,-35.88,;34.68,-35.52,;35.48,-36.84,;34.48,-38.01,;35.71,-38.93,;37.13,-38.33,;35.52,-40.46,;36.75,-41.39,;38.17,-40.79,;34.11,-41.06,;33.31,-42.38,;31.77,-42.35,;34.05,-43.73,;35.59,-43.76,;36.33,-45.11,;35.53,-46.43,;36.27,-47.78,;37.81,-47.81,;38.56,-49.16,;38.61,-46.48,;37.86,-45.14,;33.25,-45.05,;31.71,-45.02,;30.97,-43.67,;30.91,-46.34,;31.66,-47.69,;33.19,-47.72,;33.94,-49.07,;33.14,-50.39,;35.48,-49.1,;29.37,-46.31,;28.58,-47.62,;29.32,-48.97,;27.04,-47.59,;26.29,-46.24,;24.75,-46.21,;23.96,-47.53,;24.01,-44.86,;24.84,-43.55,;24.39,-42.07,;25.46,-40.96,;24.73,-39.6,;25.4,-38.21,;27.72,-37.53,;27.68,-35.99,;29,-35.19,;30.35,-35.93,;30.39,-37.47,;31.74,-38.21,;31.77,-39.75,;31.67,-35.13,;31.25,-33.65,;33.2,-35.13,;23.22,-39.87,;23.01,-41.4,;22.47,-44.83,;21.73,-43.48,;22.53,-42.16,;20.19,-43.45,;19.45,-42.1,;17.91,-42.07,;17.16,-40.72,;17.96,-39.4,;15.62,-40.69,;14.27,-41.42,;14.88,-39.34,;15.68,-38.02,;14.94,-36.67,;13.4,-36.64,;12.6,-37.97,;13.35,-39.31,;12.56,-40.62,;11.02,-40.6,;10.28,-39.26,;8.75,-39.23,;7.96,-40.55,;8.71,-41.88,;10.23,-41.91,;10.97,-43.26,;12.51,-43.28,;13.24,-44.62,;14.77,-44.67,;15.58,-43.36,;14.85,-42,;13.31,-41.97,;15.51,-46.02,;17.05,-46.07,;17.78,-47.42,;14.7,-47.33,;15.43,-48.69,;6.42,-40.53,;5.63,-41.85,;4.09,-41.82,;5.67,-39.18,;4.13,-39.16,;26.24,-48.91,;26.81,-50.34,;24.7,-48.78,)|
Structure:
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