Reaction Details Report a problem with these data
Target
Carbonic anhydrase 1
Ligand
BDBM50504759
Substrate
n/a
Meas. Tech.
ChEMBL_1816574 (CHEMBL4316148)
Ki
677±n/a nM
Citation
 Said, MA; Eldehna, WM; Nocentini, A; Bonardi, A; Fahim, SH; Bua, S; Soliman, DH; Abdel-Aziz, HA; Gratteri, P; Abou-Seri, SM; Supuran, CT Synthesis, biological and molecular dynamics investigations with a series of triazolopyrimidine/triazole-based benzenesulfonamides as novel carbonic anhydrase inhibitors. Eur J Med Chem 185:0 (2020) [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:
BDBM50504759
Synonyms:
CHEMBL4587956
Type:
Small organic molecule
Emp. Form.:
C15H16N8O5S2
Mol. Mass.:
452.468
SMILES:
Nc1nc(NC(=O)Nc2ccc(cc2)S(N)(=O)=O)nn1-c1ccc(cc1)S(N)(=O)=O
Structure:
Search PDB for entries with ligand similarity: