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BDBM43345

E3L002138
Internal ID: BDB002138
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002138/BDB002138.sdf
Basic Properties
Compound ID
E3L002138
Internal ID
BDB002138
Molecular formula
C14H23N5O
Molecular weight
277.372000
Exact mass
277.190260
XLogP
0.4670
TPSA
52.5700
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
20 / 2
Activity summary
EC50 unknown 16060.00000000 nM
1 activity record(s) imported
InChIKey
WSXHFOXHJLRMHI-UHFFFAOYSA-N
SMILES
CCN(CC)C(=O)CN1CCN(c2ncccn2)CC1
Aliases
BDBM43345 (preferred) N,N-diethyl-2-[4-(2-pyrimidyl)piperazino]acetamide;oxalic acid (source_name) BDBM43345 (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:BDBM43345 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43345 Open - 10.7270/Q21J984Z
PubChem CID651793 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)C(=O)CN1CCN(c2ncccn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002138/BDB002138.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002138/BDB002138.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002138/BDB002138.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002138/BDB002138.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002138/BDB002138.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43345 EC50 16060 nM Low DOI: 10.7270/Q21J984Z 1