Covpdb









Ligand
Ligand Name:   (5Z)-7-Oxozeaenol
Ligand Type:   non-polymer
Ligand ID:   COVPDB78 PubChem:   9863776
Synonym(s):  
  •   5z-7-oxozeaenol
  • ll-z1640-2
  • chebi:67559
  • chembl1077979
  • 253863-19-3
  • (3s,5z,8s,9s,11e)-3,4,9,10-tetrahydro-8,9,16-trihydroxy-14-methoxy-3-methyl-1h-2-benzoxacyclotetradecin-1,7(8h)-dione
  • (3s,5z,8s,9s,11e)-8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,9,10-tetrahydro-1h-2-benzoxacyclotetradecine-1,7(8h)-dione
  • 66018-38-0
  • ll-z-1640-2
  • fr-148083
  • gtpl8077
  • schembl3841555
  • chebi:95343
  • dtxsid90432058
  • bdbm50042034
  • zinc14852066
  • akos030213203
  • 5z-7-oxozeaenol, >=98% (hplc)
  • ncgc00186421-03
  • ncgc00186421-04
  • ncgc00186421-07
  • ncgc00244249-02
  • hy-12686
  • b7443
  • cs-0012266
  • q27074007
  • (2e,5s,6s,8z,11s)-5,6,15-trihydroxy-17-methoxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),2,8,15,17-pentaene-7,13-dione
  • (4s,6z,9s,10s,12e)-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
show 27 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL1077979
Canonical SMILES:   Oc1cc(OC)cc(c12)\C=C\C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
Standard InChI:   InChI=1S/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3-/t11-,15-,18+/m0/s1
Molecular Formula:   C19H22O7 Mol. Weight:   362.13657 logP:   1.6002
HBD:   3 HBA:   7
#Rotatable Bonds:   1 TPSA:   113.29

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 Q15750 (M3K7_HUMAN) Homo sapiens (Human) 4GS6 1FM IC50 : 5.6 nM, IC50 : 8 nM, IC50 : 80 nM, IC50 : 1300 nM, IC50 : 8.1 nM, IC50 : 9 nM, IC50 : 11 nM BindingDB SHOW