GELDANAMYCIN

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Synonyms
Status
Molecule Category Free-form
UNII Z3K3VJ16KU
EPA CompTox DTXSID7042691

Structure

InChI Key QTQAWLPCGQOSGP-KSRBKZBZSA-N
Smiles COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
InChI
InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H40N2O9
Molecular Weight 560.64
AlogP 2.41
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 163.48
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 40.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Other cytosolic protein
35 14-780 152-775 - 90-100
Other membrane protein
- 10 - - -
Unclassified protein
- - 169-318 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Canis lupus familiaris
- 10 - - -
Fungi
- - 775 - -
Hepatitis C virus
0.25-1.2 - - - -
Homo sapiens
30-89 3.4-990 152-714 - 81-100
Mus musculus
- 100 - - 6-30
Oryctolagus cuniculus
- 282 - - -
Plasmodium falciparum
- - 103-510 - -
Plasmodium falciparum Dd2
- 169-658 - - -
Plasmodium falciparum NF54
- 148 - - -
Saccharomyces cerevisiae
- - - - 90

Related Entries

Cross References

Resources Reference
CAS NUMBER 30562-34-6
ChEBI 5292
ChEMBL CHEMBL278315
DrugBank DB02424
FDA SRS Z3K3VJ16KU
Guide to Pharmacology 9829
KEGG C11222
PDB GDM
PubChem 5288382
SureChEMBL SCHEMBL4154
ZINC ZINC000100064834
CONTENTS