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BDBM581326

E3L028735
Internal ID: BDB028735
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB028735/BDB028735.sdf
Basic Properties
Compound ID
E3L028735
Internal ID
BDB028735
Molecular formula
C21H26Cl2N6O
Molecular weight
449.386000
Exact mass
448.154515
XLogP
2.2657
TPSA
77.7300
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
Ki > 250000.00000000 nM
2 activity record(s) imported
InChIKey
WMPQOIIXJHZMQF-UHFFFAOYSA-N
SMILES
Nc1cc(Cl)cnc1N1CCN(C(=O)CN2CCNCC2)CC1c1ccc(Cl)cc1
Aliases
BDBM581326 (preferred) 1-[4-(3-Amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-piperazin-1-ylethanone (source_name) BDBM581326 (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:BDBM581326 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581326 Open - 10.7270/Q2JM2FG6; 10.7270/Q2PN99GS
PubChem CID166034035 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1cc(Cl)cnc1N1CCN(C(=O)CN2CCNCC2)CC1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028735/BDB028735.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028735/BDB028735.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028735/BDB028735.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028735/BDB028735.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028735/BDB028735.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581326 Ki >250000 nM Low DOI: 10.7270/Q2PN99GS 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581326 Ki >250000 nM Low DOI: 10.7270/Q2JM2FG6 1