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Target
Carbonic anhydrase 1
Ligand
BDBM50515843
Substrate
n/a
Meas. Tech.
ChEMBL_1862727 (CHEMBL4363583)
Ki
518±n/a nM
Citation
 Kalinin, S; Nocentini, A; Kovalenko, A; Sharoyko, V; Bonardi, A; Angeli, A; Gratteri, P; Tennikova, TB; Supuran, CT; Krasavin, M From random to rational: A discovery approach to selective subnanomolar inhibitors of human carbonic anhydrase IV based on the Castagnoli-Cushman multicomponent reaction. Eur J Med Chem 182:0 (2019) [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:
BDBM50515843
Synonyms:
CHEMBL4446872
Type:
Small organic molecule
Emp. Form.:
C23H27ClN4O5S
Mol. Mass.:
507.002
SMILES:
NS(=O)(=O)c1ccc(cc1)N1[C@@H]([C@H](CC1=O)C(=O)NCCN1CCOCC1)c1ccc(Cl)cc1 |r|
Structure:
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