Reaction Details Report a problem with these data
Target
Carbonic anhydrase 2
Ligand
BDBM50170763
Substrate
n/a
Meas. Tech.
ChEMBL_302178 (CHEMBL830081)
Ki
27±n/a nM
Citation
 Cecchi, A; Hulikova, A; Pastorek, J; Pastoreková, S; Scozzafava, A; Winum, JY; Montero, JL; Supuran, CT Carbonic anhydrase inhibitors. Design of fluorescent sulfonamides as probes of tumor-associated carbonic anhydrase IX that inhibit isozyme IX-mediated acidification of hypoxic tumors. J Med Chem 48:4834-41 (2005) [PubMed]  Article 
Target
Name:
Carbonic anhydrase 2
Synonyms:
CA-II | CA2 | CAC | CAH2_HUMAN | Carbonate dehydratase II | Carbonic anhydrase 2 (CA II) | Carbonic anhydrase 2 (CA-II) | Carbonic anhydrase 2 (Recombinant CA II) | Carbonic anhydrase C | Carbonic anhydrase II (CA II) | Carbonic anhydrase II (CA-II) | Carbonic anhydrase II (CAII) | Carbonic anhydrase II (hCA II) | Carbonic anhydrase isoenzyme II (hCA II)
Type:
Enzyme
Mol. Mass.:
29250.71
Organism:
Homo sapiens (Human)
Description:
P00918
Residue:
260
Sequence:
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
  
Inhibitor
Name:
BDBM50170763
Synonyms:
2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)-5-{3-[4-(5-sulfamoyl-[1,3,4]thiadiazol-2-ylsulfamoyl)-phenyl]-thioureido}-benzoic acid | CHEMBL361496
Type:
Small organic molecule
Emp. Form.:
C29H20N6O9S4
Mol. Mass.:
724.764
SMILES:
NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(c(c3)C(O)=O)-c3c4ccc(O)cc4oc4cc(=O)ccc34)cc2)s1 |(32.81,3.4,;31.27,3.4,;31.25,4.94,;31.25,1.86,;29.73,3.24,;28.96,1.89,;27.46,2.21,;27.3,3.73,;25.97,4.5,;24.62,3.71,;25.41,2.37,;23.83,5.06,;23.27,2.92,;21.94,3.69,;20.61,2.92,;20.61,1.38,;19.27,.61,;17.94,1.39,;17.95,2.93,;16.6,.62,;16.59,-.92,;15.24,-1.69,;15.24,-3.23,;16.59,-4,;17.92,-3.23,;17.92,-1.69,;19.26,-4.02,;20.59,-4.79,;20.59,-3.25,;16.59,-5.55,;15.26,-6.32,;13.93,-5.55,;12.58,-6.32,;12.58,-7.86,;11.25,-8.64,;13.93,-8.63,;15.26,-7.87,;16.59,-8.63,;17.93,-7.86,;19.26,-8.63,;20.59,-7.86,;21.94,-8.64,;20.59,-6.32,;19.26,-5.55,;17.93,-6.32,;21.94,.6,;23.27,1.37,;28.7,4.38,)|
Structure:
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