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BDBM43405

E3L002198
Internal ID: BDB002198
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002198/BDB002198.sdf
Basic Properties
Compound ID
E3L002198
Internal ID
BDB002198
Molecular formula
C18H20ClNO2
Molecular weight
317.816000
Exact mass
317.118257
XLogP
3.7717
TPSA
46.1700
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
EC50 unknown 12580.00000000 nM
1 activity record(s) imported
InChIKey
AAYJGCNBLWDTEB-UHFFFAOYSA-N
SMILES
O=C1CC(c2cccc(Cl)c2)CC(=O)C1=CNC1CCCC1
Aliases
BDBM43405 (preferred) BDBM43405 (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:BDBM43405 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43405 Open - 10.7270/Q21J984Z
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CC(c2cccc(Cl)c2)CC(=O)C1=CNC1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002198/BDB002198.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002198/BDB002198.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002198/BDB002198.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002198/BDB002198.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002198/BDB002198.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43405 EC50 12580 nM Low DOI: 10.7270/Q21J984Z 1