Reaction Details Report a problem with these data
Target
Carbonic anhydrase 9
Ligand
BDBM50298205
Substrate
n/a
Meas. Tech.
ChEMBL_585511 (CHEMBL1060058)
Ki
220±n/a nM
Citation
 Ahlskog, JK; Dumelin, CE; Trüssel, S; Mårlind, J; Neri, D In vivo targeting of tumor-associated carbonic anhydrases using acetazolamide derivatives. Bioorg Med Chem Lett 19:4851-6 (2009) [PubMed]  Article 
Target
Name:
Carbonic anhydrase 9
Synonyms:
CA-IX | CA9 | CAH9_HUMAN | Carbonate dehydratase IX | Carbonic anhydrase 9 (CA IX) | Carbonic anhydrase 9 (CAIX) | Carbonic anhydrase 9 precursor | Carbonic anhydrase IX (CA IX) | Carbonic anhydrase IX (CAIX) | Carbonic anhydrases IX | Carbonic anhydrases; II & IX | G250 | MN | Membrane antigen MN | RCC-associated antigen G250
Type:
Enzyme
Mol. Mass.:
49669.03
Organism:
Homo sapiens (Human)
Description:
Catalytic domain of human cloned isozyme was used in the assay
Residue:
459
Sequence:
MAPLCPSPWLPLLIPAPAPGLTVQLLLSLLLLVPVHPQRLPRMQEDSPLGGGSSGEDDPLGEEDLPSEEDSPREEDPPGEEDLPGEEDLPGEEDLPEVKPKSEEEGSLKLEDLPTVEAPGDPQEPQNNAHRDKEGDDQSHWRYGGDPPWPRVSPACAGRFQSPVDIRPQLAAFCPALRPLELLGFQLPPLPELRLRNNGHSVQLTLPPGLEMALGPGREYRALQLHLHWGAAGRPGSEHTVEGHRFPAEIHVVHLSTAFARVDEALGRPGGLAVLAAFLEEGPEENSAYEQLLSRLEEIAEEGSETQVPGLDISALLPSDFSRYFQYEGSLTTPPCAQGVIWTVFNQTVMLSAKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASFPAGVDSSPRAAEPVQLNSCLAAGDILALVFGLLFAVTSVAFLVQMRRQHRRGTKGGVSYRPAEVAETGA
  
Inhibitor
Name:
BDBM50298205
Synonyms:
2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-(5-sulfamoyl-1,3,4-thiadiazol-2-ylcarbamoyl)benzoic acid | CHEMBL550815
Type:
Small organic molecule
Emp. Form.:
C23H14N4O8S2
Mol. Mass.:
538.509
SMILES:
NS(=O)(=O)c1nnc(NC(=O)c2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)s1 |(4.77,-16.65,;4.67,-15.1,;3.13,-15.21,;6.2,-15,;4.56,-13.56,;5.73,-12.57,;5.15,-11.14,;3.61,-11.26,;2.61,-10.08,;3.14,-8.63,;4.66,-8.37,;2.14,-7.45,;.62,-7.73,;-.37,-6.55,;.16,-5.11,;1.66,-4.83,;2.67,-6,;2.43,-3.49,;1.66,-2.15,;3.97,-3.49,;-1.38,-3.83,;-1.4,-2.3,;-.06,-1.52,;-.06,.03,;-1.4,.79,;-1.4,2.34,;-2.73,.03,;-2.73,-1.53,;-4.05,-2.3,;-4.05,-3.83,;-5.38,-4.6,;-5.37,-6.14,;-6.71,-6.91,;-4.03,-6.9,;-2.71,-6.13,;-2.72,-4.6,;3.24,-12.76,)|
Structure:
Search PDB for entries with ligand similarity: