Reaction Details Report a problem with these data
Target
Carbonic anhydrase 1
Ligand
BDBM50582927
Substrate
n/a
Meas. Tech.
ChEMBL_2156258 (CHEMBL5040918)
Ki
55±n/a nM
Citation
 Abdel-Mohsen, HT; El Kerdawy, AM; Omar, MA; Petreni, A; Allam, RM; El Diwani, HI; Supuran, CT Application of the dual-tail approach for the design and synthesis of novel Thiopyrimidine-Benzenesulfonamide hybrids as selective carbonic anhydrase inhibitors. Eur J Med Chem 228:0 (2022) [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:
BDBM50582927
Synonyms:
CHEMBL5089904
Type:
Small organic molecule
Emp. Form.:
C27H22BrN5O5S2
Mol. Mass.:
640.528
SMILES:
COc1ccc(OC)c(c1)-c1nc(SCC(=O)c2ccc(Br)cc2)nc(Nc2cccc(c2)S(N)(=O)=O)c1C#N
Structure:
Search PDB for entries with ligand similarity: