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BDBM581339

E3L028748
Internal ID: BDB028748
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB028748/BDB028748.sdf
Basic Properties
Compound ID
E3L028748
Internal ID
BDB028748
Molecular formula
C19H21Cl2N5O2
Molecular weight
422.316000
Exact mass
421.107230
XLogP
2.4966
TPSA
91.5600
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
28 / 3
Activity summary
Ki unknown 61000.00000000 nM
4 activity record(s) imported
InChIKey
NGQNMBLUHSMDJX-UHFFFAOYSA-N
SMILES
CNC(=O)CC(=O)N1CCN(c2ncc(Cl)cc2N)C(c2ccc(Cl)cc2)C1
Aliases
BDBM581339 (preferred) 3-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-N-methyl-3-oxopropanamide (source_name) BDBM581339 (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:BDBM581339 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581339 Open - 10.7270/Q2JM2FG6; 10.7270/Q2PN99GS
PubChem CID166033997 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)CC(=O)N1CCN(c2ncc(Cl)cc2N)C(c2ccc(Cl)cc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028748/BDB028748.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028748/BDB028748.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028748/BDB028748.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028748/BDB028748.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028748/BDB028748.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581339 Kd 76000 nM Low DOI: 10.7270/Q2JM2FG6 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581339 Kd 76000 nM Low DOI: 10.7270/Q2PN99GS 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581339 Ki 61000 nM Low DOI: 10.7270/Q2JM2FG6 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581339 Ki 61000 nM Low DOI: 10.7270/Q2PN99GS 1