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BDBM215161

E3L009650
Internal ID: BDB009650
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009650/BDB009650.sdf
Basic Properties
Compound ID
E3L009650
Internal ID
BDB009650
Molecular formula
C24H21Cl2N3O3
Molecular weight
470.356000
Exact mass
469.095997
XLogP
5.5262
TPSA
83.3900
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 230.00000000 nM
2 activity record(s) imported
InChIKey
XGFGRZPAZNTMIS-ZILOHOTNSA-N
SMILES
C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(c2ncccn2)C1=O
Aliases
BDBM215161 (preferred) 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pyrimidin-2-ylpiperidin-3-yl]acetic acid (source_name) BDBM215161 (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:BDBM215161 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215161 Open - 10.7270/Q20P1232; 10.7270/Q29022M2
PubChem CID56591260 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(c2ncccn2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009650/BDB009650.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009650/BDB009650.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009650/BDB009650.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009650/BDB009650.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009650/BDB009650.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215161 IC50 230 nM Moderate DOI: 10.7270/Q29022M2 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215161 IC50 230 nM Moderate DOI: 10.7270/Q20P1232 1