Reaction Details Report a problem with these data
Target
Carbonic anhydrase 1
Ligand
BDBM4078
Substrate
n/a
Meas. Tech.
ChEMBL_942131 (CHEMBL2341287)
Ki
68200±n/a nM
Citation
 Davis, RA; Vullo, D; Maresca, A; Supuran, CT; Poulsen, SA Natural product coumarins that inhibit human carbonic anhydrases. Bioorg Med Chem 21:1539-43 (2013) [PubMed]  Article 
Target
Name:
Carbonic anhydrase 1
Synonyms:
CA-I | CA1 | CAB | CAH1_HUMAN | Carbonate dehydratase I | Carbonic anhydrase | Carbonic anhydrase 1 (CA I) | Carbonic anhydrase 1 (CA-I) | Carbonic anhydrase 1 (Recombinant CA I) | Carbonic anhydrase 2 (CA II) | Carbonic anhydrase B | Carbonic anhydrase I | Carbonic anhydrase I (CA I) | Carbonic anhydrase I (CA-I) | Carbonic anhydrase I (CAI) | Carbonic anhydrase I (hCA I) | Carbonic anhydrase isoenzyme I (hCA I) | hCA
Type:
Enzyme
Mol. Mass.:
28873.37
Organism:
Homo sapiens (Human)
Description:
P00915
Residue:
261
Sequence:
MASPDWGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNPATAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEHGSEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEANPKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPLYESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKGRTVRASF
  
Inhibitor
Name:
BDBM4078
Synonyms:
6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione | CHEMBL6246 | ELLAGIC ACID | Elagic Acid | Ellagic acid (18) | Ellagic acid dihydrate | MLS000069632 | SMR000058244 | cid_5281855
Type:
Small organic molecule
Emp. Form.:
C14H6O8
Mol. Mass.:
302.1926
SMILES:
Oc1cc2c3c(oc(=O)c4cc(O)c(O)c(oc2=O)c34)c1O
Structure:
Search PDB for entries with ligand similarity: