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BDBM581323

E3L028732
Internal ID: BDB028732
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB028732/BDB028732.sdf
Basic Properties
Compound ID
E3L028732
Internal ID
BDB028732
Molecular formula
C19H20Cl2N4O3
Molecular weight
423.300000
Exact mass
422.091246
XLogP
3.2237
TPSA
99.7600
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
28 / 3
Activity summary
Kd unknown 34000.00000000 nM
4 activity record(s) imported
InChIKey
JYUNRNBZECUCAS-UHFFFAOYSA-N
SMILES
CC1CN(c2ncc(Cl)cc2N)C(c2ccc(Cl)cc2)CN1C(=O)CC(=O)O
Aliases
BDBM581323 (preferred) 3-[4-(3-Amino-5-chloro-2-pyridinyl)-5-(4-chlorophenyl)-2-methylpiperazin-1-yl]-3-oxopropanoic acid (source_name) BDBM581323 (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:BDBM581323 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581323 Open - 10.7270/Q2JM2FG6; 10.7270/Q2PN99GS
PubChem CID166034012 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CN(c2ncc(Cl)cc2N)C(c2ccc(Cl)cc2)CN1C(=O)CC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028732/BDB028732.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028732/BDB028732.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028732/BDB028732.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028732/BDB028732.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028732/BDB028732.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581323 Kd 34000 nM Low DOI: 10.7270/Q2PN99GS 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581323 Kd 34000 nM Low DOI: 10.7270/Q2JM2FG6 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581323 Ki 68000 nM Low DOI: 10.7270/Q2PN99GS 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581323 Ki 68000 nM Low DOI: 10.7270/Q2JM2FG6 1