Reaction Details Report a problem with these data
Target
72 kDa type IV collagenase
Ligand
BDBM50541628
Substrate
n/a
Meas. Tech.
ChEMBL_1985004 (CHEMBL4618410)
Kd
7400±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:
BDBM50541628
Synonyms:
CHEMBL4635462
Type:
Small organic molecule
Emp. Form.:
C84H106N21O10
Mol. Mass.:
1569.8746
SMILES:
[H][C@]1(NC(=O)[C@H](Cc2cn(CCCC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(N)=O)nn2)NC(=O)CCCN(C)C(=O)c1ccccc1-c1c2ccc(cc2oc2cc(ccc12)=[N+](CC)CC)N(CC)CC)[C@@H](C)CC |r,wU:5.78,14.72,1.0,wD:57.61,43.45,32.34,18.18,112.123,(48.09,-44.02,;47.34,-42.7,;46.59,-41.35,;45.05,-41.32,;44.26,-42.63,;44.31,-39.97,;45.14,-38.66,;44.69,-37.18,;45.76,-36.07,;45.03,-34.71,;45.7,-33.32,;47.23,-33.2,;47.9,-31.82,;49.44,-31.7,;50.11,-30.31,;52.32,-31.26,;53.74,-30.66,;53.93,-29.13,;54.97,-31.59,;56.39,-30.99,;56.58,-29.46,;55.44,-28.41,;56.09,-27.01,;57.62,-27.2,;58.77,-26.2,;60.22,-26.7,;60.51,-28.21,;59.35,-29.21,;57.91,-28.71,;54.78,-33.12,;56.01,-34.04,;57.43,-33.44,;55.82,-35.57,;57.05,-36.5,;58.47,-35.9,;58.66,-34.37,;60.08,-33.77,;60.26,-32.24,;61.68,-31.64,;59.04,-31.31,;54.41,-36.17,;53.61,-37.49,;52.07,-37.46,;54.35,-38.84,;55.81,-38.36,;56.96,-39.39,;56.81,-40.92,;58.21,-41.54,;59.24,-40.4,;60.77,-40.4,;61.53,-39.07,;60.76,-37.74,;59.23,-37.74,;58.47,-39.07,;53.55,-40.16,;52.01,-40.13,;51.27,-38.78,;51.21,-41.44,;51.96,-42.79,;53.5,-42.83,;54.37,-44.08,;55.85,-43.64,;55.88,-42.1,;54.42,-41.59,;49.67,-41.41,;48.88,-42.73,;49.62,-44.08,;49.56,-28.87,;48.04,-28.62,;50.54,-27.68,;43.52,-34.98,;43.31,-36.51,;42.77,-39.94,;42.03,-38.59,;42.83,-37.27,;40.49,-38.56,;39.75,-37.21,;38.21,-37.18,;37.46,-35.83,;38.26,-34.51,;35.93,-35.79,;34.57,-36.53,;35.18,-34.45,;35.98,-33.13,;35.24,-31.78,;33.7,-31.75,;32.9,-33.08,;33.65,-34.42,;32.86,-35.73,;31.32,-35.71,;30.58,-34.37,;29.05,-34.34,;28.26,-35.66,;29.01,-36.99,;30.53,-37.02,;31.27,-38.37,;32.81,-38.39,;33.54,-39.73,;35.07,-39.78,;35.88,-38.46,;35.15,-37.11,;33.61,-37.07,;35.81,-41.13,;37.35,-41.17,;38.08,-42.53,;35,-42.44,;35.73,-43.8,;26.72,-35.63,;25.93,-36.96,;24.39,-36.93,;25.97,-34.29,;24.43,-34.27,;46.54,-44.02,;45,-43.89,;47.11,-45.45,;46.3,-46.75,)|
Structure:
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