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Target
Carbonic anhydrase 9
Ligand
BDBM50466768
Substrate
n/a
Meas. Tech.
ChEMBL_1793903 (CHEMBL4265822)
Ki
150±n/a nM
Citation
 Nocentini, A; Trallori, E; Singh, S; Lomelino, CL; Bartolucci, G; Di Cesare Mannelli, L; Ghelardini, C; McKenna, R; Gratteri, P; Supuran, CT 4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles. J Med Chem 61:10860-10874 (2018) [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:
BDBM50466768
Synonyms:
CHEMBL4291361
Type:
Small organic molecule
Emp. Form.:
C14H16ClN3O9S
Mol. Mass.:
437.81
SMILES:
[O-][Cl](=O)(=O)=O.Cc1cc(C)[n+](c(C)c1)-c1cc(cc(c1O)[N+]([O-])=O)S(N)(=O)=O |(14.63,-19.5,;13.29,-18.73,;11.95,-19.5,;13.29,-17.19,;13.28,-20.27,;13.01,-24.91,;11.67,-24.14,;11.67,-22.59,;10.33,-21.83,;10.32,-20.29,;9.01,-22.61,;9.01,-24.15,;7.67,-24.91,;10.34,-24.91,;7.68,-21.84,;7.67,-20.29,;6.34,-19.53,;5.01,-20.3,;5.01,-21.84,;6.34,-22.61,;6.34,-24.15,;3.67,-22.62,;2.34,-21.84,;3.67,-24.15,;6.33,-17.98,;7.67,-17.21,;4.79,-17.98,;5.56,-16.65,)|
Structure:
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