Reaction Details Report a problem with these data
Target
72 kDa type IV collagenase
Ligand
BDBM50541631
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:
BDBM50541631
Synonyms:
CHEMBL4633702
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](CC(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@@H](C)CC |r,wU:39.60,34.36,1.0,48.54,wD:26.28,8.9,97.105,14.15,(61.07,-22.17,;60.72,-20.68,;60.84,-19.15,;62.34,-18.79,;63.14,-20.11,;62.14,-21.28,;63.38,-22.2,;64.79,-21.6,;63.19,-23.73,;64.42,-24.66,;65.84,-24.06,;61.77,-24.33,;60.97,-25.65,;59.43,-25.62,;61.72,-27,;63.26,-27.03,;64,-28.38,;63.2,-29.7,;63.94,-31.05,;65.48,-31.08,;66.22,-32.43,;66.27,-29.75,;65.53,-28.41,;60.92,-28.32,;59.38,-28.29,;58.63,-26.94,;58.58,-29.61,;59.32,-30.96,;60.86,-30.99,;61.6,-32.34,;61.66,-29.67,;57.04,-29.57,;56.24,-30.89,;56.98,-32.24,;54.7,-30.86,;53.15,-30.86,;53.96,-29.51,;52.42,-29.48,;51.62,-30.8,;51.68,-28.13,;52.5,-26.82,;52.06,-25.34,;53.13,-24.23,;52.39,-22.87,;53.06,-21.48,;55.38,-20.8,;55.35,-19.26,;56.67,-18.46,;58.02,-19.2,;58.05,-20.74,;59.4,-21.48,;59.44,-23.02,;59.33,-18.4,;58.92,-16.92,;60.87,-18.4,;50.88,-23.14,;50.67,-24.67,;50.14,-28.1,;49.4,-26.75,;50.19,-25.43,;47.86,-26.72,;47.11,-25.37,;45.57,-25.34,;44.83,-23.99,;45.63,-22.67,;43.29,-23.96,;41.94,-24.69,;42.55,-22.61,;43.35,-21.29,;42.61,-19.94,;41.06,-19.91,;40.27,-21.24,;41.01,-22.58,;40.23,-23.89,;38.69,-23.87,;37.95,-22.53,;36.42,-22.5,;35.63,-23.82,;36.37,-25.15,;37.89,-25.18,;38.64,-26.53,;40.17,-26.55,;40.9,-27.89,;42.44,-27.94,;43.24,-26.63,;42.51,-25.27,;40.98,-25.24,;43.17,-29.29,;44.71,-29.33,;45.45,-30.69,;42.37,-30.6,;43.1,-31.96,;34.09,-23.8,;33.3,-25.12,;31.76,-25.09,;33.34,-22.45,;31.8,-22.43,;53.9,-32.18,;52.37,-32.05,;54.47,-33.61,;53.52,-34.82,)|
Structure:
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