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Apomorphine o-quinone

E3L049467
Internal ID: BDB049467
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB049467/BDB049467.sdf
Basic Properties
Compound ID
E3L049467
Internal ID
BDB049467
Molecular formula
C17H13NO2
Molecular weight
263.296000
Exact mass
263.094629
XLogP
2.6107
TPSA
37.3800
HBA / HBD
3 / 0
Rotatable bonds
0
Heavy atoms / rings
20 / 4
Activity summary
IC50 unknown 1700.00000000 nM
1 activity record(s) imported
InChIKey
DZZIOGKZAPZOCK-UHFFFAOYSA-N
SMILES
CN1CCc2cccc3c4c(cc1c23)C=CC(=O)C4=O
Aliases
BDBM50240295 (preferred) Apomorphine o-quinone (source_name) BDBM50240295 (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:BDBM50240295 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50240295 Open - 10.1016/j.bmcl.2017.03.082 PMID: 28400230
PubChem CID10015619 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCc2cccc3c4c(cc1c23)C=CC(=O)C4=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049467/BDB049467.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049467/BDB049467.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049467/BDB049467.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049467/BDB049467.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049467/BDB049467.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50240295 IC50 1700 nM Low DOI: 10.1016/j.bmcl.2017.03.082
PMID: 28400230 		1