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Target
Carbonic anhydrase 9
Ligand
BDBM50607431
Substrate
n/a
Meas. Tech.
ChEMBL_2262652 (CHEMBL5217663)
Ki
28±n/a nM
Citation
 Braconi, L; Teodori, E; Riganti, C; Coronnello, M; Nocentini, A; Bartolucci, G; Pallecchi, M; Contino, M; Manetti, D; Romanelli, MN; Supuran, CT; Dei, S New Dual P-Glycoprotein (P-gp) and Human Carbonic Anhydrase XII (hCA XII) Inhibitors as Multidrug Resistance (MDR) Reversers in Cancer Cells. J Med Chem 65:14655-14672 (2022) [PubMed] 
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:
BDBM50607431
Synonyms:
CHEMBL5218564
Type:
Small organic molecule
Emp. Form.:
C46H57NO13
Mol. Mass.:
831.9437
SMILES:
COc1cc(\C=C\C(=O)OCCCCCCCN(CCCOC(=O)\C=C\c2cc(OC)c(OC)c(OC)c2)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
Structure:
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