Reaction Details Report a problem with these data
Target
72 kDa type IV collagenase
Ligand
BDBM50541633
Substrate
n/a
Meas. Tech.
ChEMBL_1985004 (CHEMBL4618410)
Kd
3700±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:
BDBM50541633
Synonyms:
CHEMBL4645295
Type:
Small organic molecule
Emp. Form.:
C86H104N19O12
Mol. Mass.:
1595.8655
SMILES:
CCN(CC)c1ccc2c(-c3ccccc3C(=O)N(C)CCCC(=O)N[C@H]3Cc4cn(CCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](Cc5c[nH]c6ccccc56)NC(=O)[C@H](Cc5c[nH]c6ccccc56)NC(=O)[C@H](CCC(O)=O)NC3=O)C(N)=O)nn4)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wU:26.26,35.104,wD:89.95,75.79,61.63,50.51,39.40,(12.74,-38.75,;14.28,-38.78,;15.07,-37.45,;14.32,-36.11,;12.78,-36.09,;16.61,-37.48,;17.4,-36.16,;18.93,-36.19,;19.67,-37.53,;21.21,-37.55,;22,-36.24,;21.25,-34.9,;22.05,-33.57,;23.59,-33.6,;24.33,-34.95,;23.53,-36.27,;24.27,-37.62,;22.92,-38.35,;25.81,-37.65,;26.61,-36.33,;26.56,-39,;28.1,-39.03,;28.84,-40.38,;30.38,-40.41,;31.18,-39.09,;31.12,-41.76,;32.66,-41.79,;33.49,-40.48,;33.04,-39,;34.11,-37.89,;33.38,-36.53,;34.05,-35.14,;35.58,-35.03,;36.25,-33.64,;37.79,-33.52,;38.45,-32.14,;40.67,-33.08,;42.09,-32.48,;42.28,-30.95,;43.32,-33.41,;44.74,-32.81,;44.92,-31.28,;46.34,-30.68,;46.53,-29.15,;47.95,-28.55,;48.14,-27.02,;49.18,-29.47,;43.13,-34.94,;44.36,-35.86,;45.78,-35.26,;44.17,-37.39,;45.4,-38.32,;46.82,-37.72,;48.04,-38.65,;49.46,-38.05,;49.65,-36.52,;48.41,-35.59,;47,-36.2,;42.76,-37.99,;41.95,-39.31,;40.42,-39.28,;42.7,-40.66,;44.16,-40.18,;45.31,-41.21,;45.15,-42.74,;46.56,-43.36,;47.59,-42.22,;49.12,-42.22,;49.88,-40.89,;49.11,-39.56,;47.58,-39.57,;46.82,-40.89,;41.9,-41.98,;40.36,-41.95,;39.62,-40.6,;39.56,-43.27,;40.3,-44.61,;41.84,-44.65,;42.78,-43.41,;44.23,-43.91,;44.2,-45.45,;45.31,-46.5,;44.97,-47.99,;43.49,-48.44,;42.37,-47.38,;42.73,-45.89,;38.02,-43.23,;37.23,-44.55,;37.97,-45.9,;35.69,-44.52,;34.89,-45.84,;35.46,-47.27,;34.65,-48.57,;33.11,-48.52,;35.37,-49.93,;34.94,-43.17,;33.4,-43.14,;32.61,-44.46,;37.91,-30.69,;36.39,-30.44,;38.89,-29.5,;31.86,-36.8,;31.66,-38.33,;21.96,-38.9,;23.49,-38.93,;24.23,-40.28,;23.42,-41.6,;21.89,-41.55,;21.16,-40.21,;19.62,-40.19,;18.88,-38.84,;17.36,-38.81,;24.16,-42.95,;25.7,-42.99,;26.43,-44.35,;23.35,-44.26,;24.08,-45.62,)|
Structure:
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