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BDBM43412

E3L002205
Internal ID: BDB002205
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002205/BDB002205.sdf
Basic Properties
Compound ID
E3L002205
Internal ID
BDB002205
Molecular formula
C27H31NO4
Molecular weight
433.548000
Exact mass
433.225308
XLogP
4.9384
TPSA
67.7900
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 6
Activity summary
EC50 unknown 3120.00000000 nM
1 activity record(s) imported
InChIKey
ZELMMSPIUCEQGT-ONNFQVAWSA-N
SMILES
COc1ccc(/C=C/C(=O)Nc2ccc(C34CC5CC(CC(O)(C5)C3)C4)cc2)cc1OC
Aliases
BDBM43412 (preferred) (E)-3-(3,4-dimethoxyphenyl)-N-[4-(3-hydroxy-1-adamantyl)phenyl]prop-2-enamide (source_name) BDBM43412 (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:BDBM43412 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43412 Open - 10.7270/Q21J984Z
PubChem CID5786057 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(/C=C/C(=O)Nc2ccc(C34CC5CC(CC(O)(C5)C3)C4)cc2)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002205/BDB002205.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002205/BDB002205.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002205/BDB002205.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002205/BDB002205.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002205/BDB002205.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43412 EC50 3120 nM Low DOI: 10.7270/Q21J984Z 1