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BDBM50432647

E3L055880
Internal ID: BDB055880
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB055880/BDB055880.sdf
Basic Properties
Compound ID
E3L055880
Internal ID
BDB055880
Molecular formula
C23H23Cl2NO2
Molecular weight
416.348000
Exact mass
415.110584
XLogP
5.9893
TPSA
29.5400
HBA / HBD
2 / 0
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 1340.00000000 nM
4 activity record(s) imported
InChIKey
GYOAZTPSRBBAKY-BDTNDASRSA-N
SMILES
C=CC[C@@H]1O[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
Aliases
BDBM50432647 (preferred) (2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-prop-2-enylmorpholin-3-one (source_name) BDBM50432647 (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:BDBM50432647 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50432647 Open - 10.7270/Q20P1378; 10.1021/jm400293z PMID: 23597064
PubChem CID71663528 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC[C@@H]1O[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055880/BDB055880.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055880/BDB055880.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055880/BDB055880.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055880/BDB055880.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055880/BDB055880.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50432647 IC50 >30000 nM Low DOI: 10.1021/jm400293z
PMID: 23597064 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50432647 IC50 51000 nM Low DOI: 10.7270/Q20P1378 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50432647 IC50 1340 nM Low DOI: 10.7270/Q20P1378 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50432647 IC50 1400 nM Low DOI: 10.1021/jm400293z
PMID: 23597064 		1