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BDBM72275

E3L003425
Internal ID: BDB003425
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q99728
Structure
/e3_file/ligand_db/generated/BDB003425/BDB003425.sdf
Basic Properties
Compound ID
E3L003425
Internal ID
BDB003425
Molecular formula
C21H21NO5
Molecular weight
367.401000
Exact mass
367.141973
XLogP
2.5547
TPSA
81.7000
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
27 / 2
Activity summary
IC50 unknown 3280.00000000 nM
2 activity record(s) imported
InChIKey
IAIQVESVEHEGDS-BUHFOSPRSA-N
SMILES
CCOC(=O)/C=C/C(=O)OCC(=O)NC(c1ccccc1)c1ccccc1
Aliases
BDBM72275 (preferred) 4-O-[2-(benzhydrylamino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate (source_name) BDBM72275 (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:BDBM72275 medium
; target=Protein Mdm4
Q99728 BARD1
BRCA1-associated RING domain protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM72275 medium
; target=BRCA1-associated RING domain protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM72275 Open - 10.7270/Q2PG1Q6D; 10.7270/Q2DZ06SS
PubChem CID5889878 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)/C=C/C(=O)OCC(=O)NC(c1ccccc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003425/BDB003425.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003425/BDB003425.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003425/BDB003425.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003425/BDB003425.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003425/BDB003425.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
BRCA1-associated RING domain protein 1
Q99728
E3 ligase component 		BindingDB:BDBM72275 IC50 3900 nM Low DOI: 10.7270/Q2DZ06SS 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM72275 IC50 3280 nM Low DOI: 10.7270/Q2PG1Q6D 1