Reaction Details Report a problem with these data
Target
Carbonic anhydrase 9
Ligand
BDBM50495119
Substrate
n/a
Meas. Tech.
ChEMBL_1283436 (CHEMBL3107030)
Ki
18±n/a nM
Citation
 ?o?nowska, B; S?awi?ski, J; Pogorzelska, A; Chojnacki, J; Vullo, D; Supuran, CT Carbonic anhydrase inhibitors. Synthesis, and molecular structure of novel series N-substituted N'-(2-arylmethylthio-4-chloro-5-methylbenzenesulfonyl)guanidines and their inhibition of human cytosolic isozymes I and II and the transmembrane tumor-associated isozymes IX and XII. Eur J Med Chem 71:135-47 (2014) [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:
BDBM50495119
Synonyms:
CHEMBL3104059
Type:
Small organic molecule
Emp. Form.:
C23H22ClF3N4O4S3
Mol. Mass.:
607.088
SMILES:
Cc1cc(c(SCc2ccc(cc2)C(F)(F)F)cc1Cl)S(=O)(=O)NC(=N)NCc1ccc(cc1)S(N)(=O)=O
Structure:
Search PDB for entries with ligand similarity: