< Back to small molecule database

BDBM43409

E3L002202
Internal ID: BDB002202
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002202/BDB002202.sdf
Basic Properties
Compound ID
E3L002202
Internal ID
BDB002202
Molecular formula
C22H25NO2
Molecular weight
335.447000
Exact mass
335.188529
XLogP
4.7442
TPSA
39.0700
HBA / HBD
2 / 0
Rotatable bonds
2
Heavy atoms / rings
25 / 3
Activity summary
EC50 unknown 17420.00000000 nM
1 activity record(s) imported
InChIKey
VOKIGYWNBZPHBS-UHFFFAOYSA-N
SMILES
Cc1ccc(-n2c(C)cc(C=C3C(=O)CC(C)(C)CC3=O)c2C)cc1
Aliases
BDBM43409 (preferred) 2-[[2,5-Dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione (source_name) BDBM43409 (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:BDBM43409 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43409 Open - 10.7270/Q21J984Z
PubChem CID2337848 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-n2c(C)cc(C=C3C(=O)CC(C)(C)CC3=O)c2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002202/BDB002202.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002202/BDB002202.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002202/BDB002202.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002202/BDB002202.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002202/BDB002202.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43409 EC50 17420 nM Low DOI: 10.7270/Q21J984Z 1