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Target
Carbonic anhydrase 1
Ligand
BDBM50500058
Substrate
n/a
Meas. Tech.
ChEMBL_1541755 (CHEMBL3745437)
Ki
2560±n/a nM
Citation
 Carta, F; Ferraroni, M; Scozzafava, A; Supuran, CT Fluorescent sulfonamide carbonic anhydrase inhibitors incorporating 1,2,3-triazole moieties: Kinetic and X-ray crystallographic studies. Bioorg Med Chem 24:104-12 (2016) [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:
BDBM50500058
Synonyms:
CHEMBL3741975
Type:
Small organic molecule
Emp. Form.:
C30H22N6O7S2
Mol. Mass.:
642.662
SMILES:
NS(=O)(=O)c1ccc(cc1)-n1cc(CNC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)nn1 |(-7.43,20.89,;-6.79,19.84,;-8.02,19.8,;-6.2,20.93,;-5.98,18.53,;-6.7,17.17,;-5.9,15.86,;-4.36,15.91,;-3.63,17.27,;-4.44,18.58,;-3.45,14.67,;-3.93,13.2,;-2.68,12.32,;-2.68,10.78,;-1.34,10.01,;-1.34,8.47,;-2.4,7.85,;-0,7.7,;0,6.16,;-1.33,5.39,;-1.33,3.85,;0,3.08,;1.34,3.85,;1.34,5.39,;2.67,3.09,;2.68,2.06,;3.74,3.7,;,1.54,;-1.33,.77,;-2.67,1.54,;-4,.77,;-4,-.77,;-5.07,-1.39,;-2.67,-1.54,;-1.33,-.77,;,-1.54,;1.31,-.77,;2.67,-1.54,;4,-.77,;5.07,-1.39,;4,.77,;2.67,1.54,;1.31,.77,;-1.44,13.2,;-1.91,14.67,)|
Structure:
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