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BDBM43474

E3L002267
Internal ID: BDB002267
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987 Dock with Q99728
Structure
/e3_file/ligand_db/generated/BDB002267/BDB002267.sdf
Basic Properties
Compound ID
E3L002267
Internal ID
BDB002267
Molecular formula
C23H25NO5
Molecular weight
395.455000
Exact mass
395.173273
XLogP
3.4866
TPSA
79.2300
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 3
Activity summary
EC50 unknown 380.00000000 nM
5 activity record(s) imported
InChIKey
UDVWXXKUVFFLEB-BUOZRGFLSA-N
SMILES
CCN1C/C(=C/c2ccc(OC)c(O)c2)C(=O)/C(=C/c2ccc(OC)c(O)c2)C1
Aliases
BDBM43474 (preferred) (3Z,5E)-1-ethyl-3,5-bis[(3-hydroxy-4-methoxyphenyl)methylidene]piperidin-4-one (source_name) BDBM43474 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15151 MDM4;MDMX
Protein Mdm4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM43474 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM43474 medium
; target=E3 ubiquitin-protein ligase Mdm2
Q99728 BARD1
BRCA1-associated RING domain protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM43474 medium
; target=BRCA1-associated RING domain protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43474 Open - 10.7270/Q2PG1Q6D; 10.7270/Q21J984Z; 10.7270/Q2KW5DG0; 10.7270/Q2G73C3D; 10.7270/Q2DZ06SS
PubChem CID2376815 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1C/C(=C/c2ccc(OC)c(O)c2)C(=O)/C(=C/c2ccc(OC)c(O)c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002267/BDB002267.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002267/BDB002267.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002267/BDB002267.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002267/BDB002267.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002267/BDB002267.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
BRCA1-associated RING domain protein 1
Q99728
E3 ligase component 		BindingDB:BDBM43474 IC50 9780 nM Low DOI: 10.7270/Q2DZ06SS 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43474 EC50 888180 nM Low DOI: 10.7270/Q2KW5DG0 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43474 EC50 380 nM Moderate DOI: 10.7270/Q21J984Z 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43474 EC50 480 nM Moderate DOI: 10.7270/Q2G73C3D 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM43474 IC50 8470 nM Low DOI: 10.7270/Q2PG1Q6D 1