Reaction Details Report a problem with these data
Target
Carbonic anhydrase 1
Ligand
BDBM50428845
Substrate
n/a
Meas. Tech.
ChEMBL_944596 (CHEMBL2339501)
Ki
71±n/a nM
Citation
 Alafeefy, AM; Isik, S; Abdel-Aziz, HA; Ashour, AE; Vullo, D; Al-Jaber, NA; Supuran, CT Carbonic anhydrase inhibitors: benzenesulfonamides incorporating cyanoacrylamide moieties are low nanomolar/subnanomolar inhibitors of the tumor-associated isoforms IX and XII. Bioorg Med Chem 21:1396-403 (2013) [PubMed]  Article 
Target
Name:
Carbonic anhydrase 1
Synonyms:
CA-I | CA1 | CAB | CAH1_HUMAN | Carbonate dehydratase I | Carbonic anhydrase | Carbonic anhydrase 1 (CA I) | Carbonic anhydrase 1 (CA-I) | Carbonic anhydrase 1 (Recombinant CA I) | Carbonic anhydrase 2 (CA II) | Carbonic anhydrase B | Carbonic anhydrase I | Carbonic anhydrase I (CA I) | Carbonic anhydrase I (CA-I) | Carbonic anhydrase I (CAI) | Carbonic anhydrase I (hCA I) | Carbonic anhydrase isoenzyme I (hCA I) | hCA
Type:
Enzyme
Mol. Mass.:
28873.37
Organism:
Homo sapiens (Human)
Description:
P00915
Residue:
261
Sequence:
MASPDWGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNPATAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEHGSEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEANPKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPLYESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKGRTVRASF
  
Inhibitor
Name:
BDBM50428845
Synonyms:
CHEMBL1594453
Type:
Small organic molecule
Emp. Form.:
C17H15N3O4S
Mol. Mass.:
357.384
SMILES:
COc1ccccc1\C=C(/C#N)C(=O)Nc1ccc(cc1)S(N)(=O)=O
Structure:
Search PDB for entries with ligand similarity: