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BDBM43376

E3L002169
Internal ID: BDB002169
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002169/BDB002169.sdf
Basic Properties
Compound ID
E3L002169
Internal ID
BDB002169
Molecular formula
C17H22N4O2
Molecular weight
314.389000
Exact mass
314.174276
XLogP
1.0198
TPSA
69.3000
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
EC50 unknown 12500.00000000 nM
1 activity record(s) imported
InChIKey
NCHDBTQLQOPVSN-UHFFFAOYSA-N
SMILES
CCN1CCN(C(=O)CCc2nc3ccccc3c(=O)[nH]2)CC1
Aliases
BDBM43376 (preferred) 2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-1H-quinazolin-4-one (source_name) BDBM43376 (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:BDBM43376 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43376 Open - 10.7270/Q21J984Z
PubChem CID135413937 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCN(C(=O)CCc2nc3ccccc3c(=O)[nH]2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002169/BDB002169.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002169/BDB002169.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002169/BDB002169.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002169/BDB002169.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002169/BDB002169.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43376 EC50 12500 nM Low DOI: 10.7270/Q21J984Z 1