< Back to small molecule database

BDBM43391

E3L002184
Internal ID: BDB002184
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002184/BDB002184.sdf
Basic Properties
Compound ID
E3L002184
Internal ID
BDB002184
Molecular formula
C21H17Cl2NO2
Molecular weight
386.278000
Exact mass
385.063634
XLogP
5.8490
TPSA
29.5400
HBA / HBD
2 / 0
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
EC50 unknown 90.00000000 nM
3 activity record(s) imported
InChIKey
POPMMLJGRKTSRD-UHFFFAOYSA-N
SMILES
CN(C(=O)c1cccc(COc2ccc(Cl)cc2Cl)c1)c1ccccc1
Aliases
BDBM43391 (preferred) 3-[(2,4-dichlorophenoxy)methyl]-N-methyl-N-phenylbenzamide (source_name) BDBM43391 (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:BDBM43391 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43391 Open - 10.7270/Q21J984Z; 10.7270/Q2KW5DG0; 10.7270/Q2G73C3D
PubChem CID2165997 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C(=O)c1cccc(COc2ccc(Cl)cc2Cl)c1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002184/BDB002184.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002184/BDB002184.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002184/BDB002184.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002184/BDB002184.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002184/BDB002184.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43391 EC50 15590 nM Low DOI: 10.7270/Q2KW5DG0 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43391 EC50 90 nM High DOI: 10.7270/Q2G73C3D 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43391 EC50 160 nM Moderate DOI: 10.7270/Q21J984Z 1