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BDBM215110

E3L009600
Internal ID: BDB009600
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009600/BDB009600.sdf
Basic Properties
Compound ID
E3L009600
Internal ID
BDB009600
Molecular formula
C26H26Cl2N2O2
Molecular weight
469.412000
Exact mass
468.137133
XLogP
6.6159
TPSA
46.3400
HBA / HBD
3 / 0
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 310.00000000 nM
2 activity record(s) imported
InChIKey
BASWMXRPLQGFOW-NIJXNBFTSA-N
SMILES
Cc1cc(C[C@@H]2C[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)N(CC3CC3)C2=O)no1
Aliases
BDBM215110 (preferred) (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-3-((5-methylisoxazol-3-yl)methyl)piperidin-2-one (source_name) BDBM215110 (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:BDBM215110 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215110 Open - 10.7270/Q20P1232; 10.7270/Q29022M2
PubChem CID56591174 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C[C@@H]2C[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)N(CC3CC3)C2=O)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009600/BDB009600.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009600/BDB009600.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009600/BDB009600.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009600/BDB009600.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009600/BDB009600.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215110 IC50 310 nM Moderate DOI: 10.7270/Q29022M2 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215110 IC50 310 nM Moderate DOI: 10.7270/Q20P1232 1