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BDBM215092

E3L009582
Internal ID: BDB009582
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009582/BDB009582.sdf
Basic Properties
Compound ID
E3L009582
Internal ID
BDB009582
Molecular formula
C24H25Cl2NO3
Molecular weight
446.374000
Exact mass
445.121149
XLogP
5.9416
TPSA
57.6100
HBA / HBD
2 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 1970.00000000 nM
2 activity record(s) imported
InChIKey
BOAYDMWBLSRUAD-YNQOFTOOSA-N
SMILES
O=C(O)C[C@@H]1CC(c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CCC2)C1=O
Aliases
BDBM215092 (preferred) 2-[(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclobutylmethyl)-2-oxopiperidin-3-yl]acetic acid (source_name) BDBM215092 (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:BDBM215092 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215092 Open - 10.7270/Q20P1232; 10.7270/Q29022M2
PubChem CID117656714 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C[C@@H]1CC(c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CCC2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009582/BDB009582.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009582/BDB009582.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009582/BDB009582.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009582/BDB009582.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009582/BDB009582.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215092 IC50 1970 nM Low DOI: 10.7270/Q20P1232 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215092 IC50 1970 nM Low DOI: 10.7270/Q29022M2 1