Reaction Details Report a problem with these data
Target
Carbonic anhydrase 1
Ligand
BDBM50170758
Substrate
n/a
Meas. Tech.
ChEMBL_302179 (CHEMBL830213)
Ki
630±n/a nM
Citation
 Cecchi, A; Hulikova, A; Pastorek, J; Pastoreková, S; Scozzafava, A; Winum, JY; Montero, JL; Supuran, CT Carbonic anhydrase inhibitors. Design of fluorescent sulfonamides as probes of tumor-associated carbonic anhydrase IX that inhibit isozyme IX-mediated acidification of hypoxic tumors. J Med Chem 48:4834-41 (2005) [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:
BDBM50170758
Synonyms:
2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)-5-{3-[4-(4-sulfamoyl-benzylsulfamoyl)-phenyl]-thioureido}-benzoic acid | CHEMBL360604
Type:
Small organic molecule
Emp. Form.:
C34H26N4O9S3
Mol. Mass.:
730.787
SMILES:
NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(NC(=S)Nc3ccc(c(c3)C(O)=O)-c3c4ccc(O)cc4oc4cc(=O)ccc34)cc2)cc1 |(12.46,-6.66,;12.47,-5.12,;10.93,-5.11,;14.01,-5.12,;12.48,-3.58,;11.14,-2.81,;11.14,-1.27,;12.48,-.5,;12.47,1.04,;11.14,1.81,;9.8,1.02,;9.01,2.37,;10.58,-.33,;8.45,.23,;7.12,1,;5.79,.23,;5.79,-1.31,;4.44,-2.08,;3.11,-1.31,;3.13,.23,;1.78,-2.06,;1.76,-3.6,;.43,-4.37,;.43,-5.93,;1.76,-6.7,;3.09,-5.93,;3.09,-4.39,;4.43,-6.7,;5.76,-7.47,;5.76,-5.93,;1.76,-8.24,;.43,-9.01,;-.9,-8.24,;-2.24,-9.01,;-2.24,-10.55,;-3.59,-11.34,;-.9,-11.32,;.43,-10.55,;1.76,-11.32,;3.1,-10.55,;4.43,-11.32,;5.77,-10.55,;7.12,-11.34,;5.77,-9.01,;4.43,-8.24,;3.1,-9.01,;7.12,-2.08,;8.45,-1.31,;13.81,-1.26,;13.81,-2.8,)|
Structure:
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