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N-benzyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide

E3L002171
Internal ID: BDB002171
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002171/BDB002171.sdf
Basic Properties
Compound ID
E3L002171
Internal ID
BDB002171
Molecular formula
C17H21N5O
Molecular weight
311.389000
Exact mass
311.174610
XLogP
0.9150
TPSA
61.3600
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
23 / 3
Activity summary
EC50 unknown 33980.00000000 nM
1 activity record(s) imported
InChIKey
JEMTWDLGKLDSJI-UHFFFAOYSA-N
SMILES
O=C(CN1CCN(c2ncccn2)CC1)NCc1ccccc1
Aliases
BDBM43378 (preferred) N-benzyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide (source_name) BDBM43378 (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:BDBM43378 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43378 Open - 10.7270/Q21J984Z
PubChem CID2546490 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CN1CCN(c2ncccn2)CC1)NCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002171/BDB002171.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002171/BDB002171.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002171/BDB002171.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002171/BDB002171.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002171/BDB002171.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43378 EC50 33980 nM Low DOI: 10.7270/Q21J984Z 1