Reaction Details Report a problem with these data
Target
Carbonic anhydrase 1
Ligand
BDBM50288194
Substrate
n/a
Meas. Tech.
ChEMBL_1729833 (CHEMBL4145111)
Ki
6.9±n/a nM
Citation
 Nocentini, A; Ceruso, M; Bua, S; Lomelino, CL; Andring, JT; McKenna, R; Lanzi, C; Sgambellone, S; Pecori, R; Matucci, R; Filippi, L; Gratteri, P; Carta, F; Masini, E; Selleri, S; Supuran, CT Discovery of ?-Adrenergic Receptors Blocker-Carbonic Anhydrase Inhibitor Hybrids for Multitargeted Antiglaucoma Therapy. J Med Chem 61:5380-5394 (2018) [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:
BDBM50288194
Synonyms:
CHEMBL4175397
Type:
Small organic molecule
Emp. Form.:
C22H30ClN3O6S
Mol. Mass.:
500.008
SMILES:
Cl.NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(OCC(O)CN3CCOCC3)cc2)cc1
Structure:
Search PDB for entries with ligand similarity: