Reaction Details Report a problem with these data
Target
Carbonic anhydrase 2
Ligand
BDBM50456026
Substrate
n/a
Meas. Tech.
ChEMBL_1755074 (CHEMBL4189834)
Ki
5.0±n/a nM
Citation
 Akgul, O; Di Cesare Mannelli, L; Vullo, D; Angeli, A; Ghelardini, C; Bartolucci, G; Alfawaz Altamimi, AS; Scozzafava, A; Supuran, CT; Carta, F Discovery of Novel Nonsteroidal Anti-Inflammatory Drugs and Carbonic Anhydrase Inhibitors Hybrids (NSAIDs-CAIs) for the Management of Rheumatoid Arthritis. J Med Chem 61:4961-4977 (2018) [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:
BDBM50456026
Synonyms:
CHEMBL4218080
Type:
Small organic molecule
Emp. Form.:
C24H25N3O5S
Mol. Mass.:
467.537
SMILES:
NS(=O)(=O)c1ccc(OCCCNC(=O)C2CCn3c2ccc3C(=O)c2ccccc2)cc1
Structure:
Search PDB for entries with ligand similarity: