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BDBM562833

E3L026791
Internal ID: BDB026791
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB026791/BDB026791.sdf
Basic Properties
Compound ID
E3L026791
Internal ID
BDB026791
Molecular formula
C23H18Cl2FNO2
Molecular weight
430.306000
Exact mass
429.069862
XLogP
5.6726
TPSA
38.3300
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 973.00000000 nM
2 activity record(s) imported
InChIKey
NNHHVXDUFOZJBY-BDTNDASRSA-N
SMILES
O=C1N[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)O[C@H]1Cc1ccc(F)cc1
Aliases
BDBM562833 (preferred) (2S,5R,6S)-5,6-Bis(4-chlorophenyl)-2-(4-fluorobenzyl)morpholin-3-one (source_name) BDBM562833 (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:BDBM562833 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562833 Open - 10.7270/Q20P1378
PubChem CID90372005 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1N[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)O[C@H]1Cc1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026791/BDB026791.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026791/BDB026791.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026791/BDB026791.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026791/BDB026791.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026791/BDB026791.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562833 IC50 973 nM Moderate DOI: 10.7270/Q20P1378 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562833 IC50 4940 nM Low DOI: 10.7270/Q20P1378 1