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Aromaticin

E3L002276
Internal ID: BDB002276
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002276/BDB002276.sdf
Basic Properties
Compound ID
E3L002276
Internal ID
BDB002276
Molecular formula
C15H18O3
Molecular weight
246.306000
Exact mass
246.125594
XLogP
2.2755
TPSA
43.3700
HBA / HBD
3 / 0
Rotatable bonds
0
Heavy atoms / rings
18 / 3
Activity summary
EC50 unknown 590.00000000 nM
1 activity record(s) imported
InChIKey
OSSDUQKWVVZIGP-SCGWIAOYSA-N
SMILES
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)C[C@H]12
Aliases
BDBM43483 (preferred) Aromaticin (source_name) BDBM43483 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM43483 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43483 Open - 10.7270/Q21J984Z
PubChem CID282529 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)C[C@H]12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002276/BDB002276.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002276/BDB002276.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002276/BDB002276.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002276/BDB002276.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002276/BDB002276.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43483 EC50 590 nM Moderate DOI: 10.7270/Q21J984Z 1