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alterporriol G/H

E3L057610
Internal ID: BDB057610
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057610/BDB057610.sdf
Basic Properties
Compound ID
E3L057610
Internal ID
BDB057610
Molecular formula
C32H26O13
Molecular weight
618.547000
Exact mass
618.137341
XLogP
1.0943
TPSA
228.3500
HBA / HBD
13 / 7
Rotatable bonds
3
Heavy atoms / rings
45 / 6
Activity summary
IC50 unknown 4520.00000000 nM
1 activity record(s) imported
InChIKey
WNKYPOGUIDZODB-BVEPWEIPSA-N
SMILES
COc1cc2c(c(O)c1-c1c(OC)cc(O)c3c1C(=O)C1=C(C3=O)[C@H](O)[C@@H](O)[C@@](C)(O)[C@@H]1O)C(=O)c1cc(O)c(C)cc1C2=O
Aliases
BDBM50480482 (preferred) alterporriol G/H (source_name) BDBM50480482 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50480482 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50480482 Open - 10.1021/np8004997 PMID: 19271717
PubChem CID42639664 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(c(O)c1-c1c(OC)cc(O)c3c1C(=O)C1=C(C3=O)[C@H](O)[C@@H](O)[C@@](C)(O)[C@@H]1O)C(=O)c1cc(O)c(C)cc1C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057610/BDB057610.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057610/BDB057610.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057610/BDB057610.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057610/BDB057610.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057610/BDB057610.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50480482 IC50 4520 nM Low DOI: 10.1021/np8004997
PMID: 19271717 		1