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BDBM581325

E3L028734
Internal ID: BDB028734
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB028734/BDB028734.sdf
Basic Properties
Compound ID
E3L028734
Internal ID
BDB028734
Molecular formula
C21H24Cl2N4O3
Molecular weight
451.354000
Exact mass
450.122546
XLogP
3.8598
TPSA
99.7600
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 3
Activity summary
Ki unknown 11000.00000000 nM
2 activity record(s) imported
InChIKey
WUIWLLCOWSWKRX-UHFFFAOYSA-N
SMILES
CC(C)C1CN(c2ncc(Cl)cc2N)C(c2ccc(Cl)cc2)CN1C(=O)CC(=O)O
Aliases
BDBM581325 (preferred) 3-[4-(3-Amino-5-chloro-2-pyridinyl)-5-(4-chlorophenyl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoic acid (source_name) BDBM581325 (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:BDBM581325 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581325 Open - 10.7270/Q2JM2FG6; 10.7270/Q2PN99GS
PubChem CID166033975 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C1CN(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/BDB028734/BDB028734.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028734/BDB028734.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028734/BDB028734.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028734/BDB028734.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028734/BDB028734.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581325 Ki 11000 nM Low DOI: 10.7270/Q2PN99GS 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581325 Ki 11000 nM Low DOI: 10.7270/Q2JM2FG6 1