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BDBM215403

E3L009884
Internal ID: BDB009884
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009884/BDB009884.sdf
Basic Properties
Compound ID
E3L009884
Internal ID
BDB009884
Molecular formula
C24H26Cl2FNO
Molecular weight
434.382000
Exact mass
433.137548
XLogP
7.1805
TPSA
20.3100
HBA / HBD
1 / 0
Rotatable bonds
5
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 5.00000000 nM
1 activity record(s) imported
InChIKey
YHYSTAWTWVPGTO-CKUXNOBLSA-N
SMILES
C=CC[C@@]1(C)C[C@H](c2ccc(F)c(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(C)C)C1=O
Aliases
BDBM215403 (preferred) (3S,5R,6S)-3-Allyl-5-(3-chloro-4-fluorophenyl)-6-(4-chlorophenyl)-1-isopropyl-3-methylpiperidin-2-one (source_name) BDBM215403 (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:BDBM215403 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215403 Open - 10.7270/Q29022M2
PubChem CID58573371 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC[C@@]1(C)C[C@H](c2ccc(F)c(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(C)C)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009884/BDB009884.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009884/BDB009884.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009884/BDB009884.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009884/BDB009884.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009884/BDB009884.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215403 IC50 5 nM Very high DOI: 10.7270/Q29022M2 1