Reaction Details Report a problem with these data
Target
Carbonic anhydrase 1
Ligand
BDBM11042
Substrate
BDBM10856
Meas. Tech.
CA Inhibition Assay
pH
7.5±n/a
Temperature
295.15±n/a K
Ki
69±n/a nM
Citation
 De Simone, G; Vitale, RM; Di Fiore, A; Pedone, C; Scozzafava, A; Montero, JL; Winum, JY; Supuran, CT Carbonic anhydrase inhibitors: Hypoxia-activatable sulfonamides incorporating disulfide bonds that target the tumor-associated isoform IX. J Med Chem 49:5544-51 (2006) [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:
BDBM11042
Synonyms:
N-(2-fluoro-4-sulfamoylphenyl)-3-({2-[(2-fluoro-4-sulfamoylphenyl)carbamoyl]ethyl}disulfanyl)propanamide | N-[4-(aminosulfonyl)-2-fluorophenyl]-3-[(3-{[4-(aminosulfonyl)-2-fluorophenyl]amino}-3-oxopropyl)dithio]propanamide | disulfide-containing sulfonamide 2b
Type:
Small organic molecule
Emp. Form.:
C18H20F2N4O6S4
Mol. Mass.:
554.631
SMILES:
NS(=O)(=O)c1ccc(NC(=O)CCSSCCC(=O)Nc2ccc(cc2F)S(N)(=O)=O)c(F)c1
Structure:
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Substrate
Name:
BDBM10856
Synonyms:
Carbon Dioxide | methanedione
Type:
Small organic molecule
Emp. Form.:
CO2
Mol. Mass.:
44.0095
SMILES:
O=C=O
Structure:
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