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Target
Carbonic anhydrase 9
Ligand
BDBM50248710
Substrate
n/a
Meas. Tech.
ChEMBL_1679287 (CHEMBL4029564)
IC50
37±n/a nM
Citation
 Hou, Z; Lin, B; Bao, Y; Yan, HN; Zhang, M; Chang, XW; Zhang, XX; Wang, ZJ; Wei, GF; Cheng, MS; Liu, Y; Guo, C Dual-tail approach to discovery of novel carbonic anhydrase IX inhibitors by simultaneously matching the hydrophobic and hydrophilic halves of the active site. Eur J Med Chem 132:1-10 (2017) [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:
BDBM50248710
Synonyms:
CHEMBL4070358
Type:
Small organic molecule
Emp. Form.:
C25H32N4O10S2
Mol. Mass.:
612.672
SMILES:
COc1cc(OC)c(\C=C\C(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2NC(=S)Nc2ccc(cc2)S(N)(=O)=O)cc1OC |r|
Structure:
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