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BDBM581340

E3L028749
Internal ID: BDB028749
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB028749/BDB028749.sdf
Basic Properties
Compound ID
E3L028749
Internal ID
BDB028749
Molecular formula
C18H21Cl2N5O
Molecular weight
394.306000
Exact mass
393.112316
XLogP
2.5799
TPSA
74.4900
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
Ki unknown 75000.00000000 nM
2 activity record(s) imported
InChIKey
GFPKWYSYUAPANW-UHFFFAOYSA-N
SMILES
CNC(=O)CN1CCN(c2ncc(Cl)cc2N)C(c2ccc(Cl)cc2)C1
Aliases
BDBM581340 (preferred) 2-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-N-methylacetamide (source_name) BDBM581340 (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:BDBM581340 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581340 Open - 10.7270/Q2JM2FG6; 10.7270/Q2PN99GS
PubChem CID166033990 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)CN1CCN(c2ncc(Cl)cc2N)C(c2ccc(Cl)cc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028749/BDB028749.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028749/BDB028749.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028749/BDB028749.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028749/BDB028749.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028749/BDB028749.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581340 Ki 75000 nM Low DOI: 10.7270/Q2PN99GS 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581340 Ki 75000 nM Low DOI: 10.7270/Q2JM2FG6 1