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BDBM50467206

E3L057350
Internal ID: BDB057350
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB057350/BDB057350.sdf
Basic Properties
Compound ID
E3L057350
Internal ID
BDB057350
Molecular formula
C26H18Cl3NO3
Molecular weight
498.793000
Exact mass
497.035226
XLogP
6.6125
TPSA
62.3200
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
Kd unknown 3100.00000000 nM
1 activity record(s) imported
InChIKey
MLBSWDQJORDIOB-AREMUKBSSA-N
SMILES
O=C1O[C@](O)(Cc2ccc(Cl)cc2)C(c2c[nH]c3cc(Cl)ccc23)=C1Cc1ccc(Cl)cc1
Aliases
BDBM50467206 (preferred) (5r)-3,5-Bis(4-Chlorobenzyl)-4-(6-Chloro-1h-Indol-3-Yl)-5-Hydroxyfuran-2(5h)-One (source_name) BDBM50467206 (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:BDBM50467206 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50467206 Open - 10.1016/j.ejmech.2018.08.099 PMID: 30199707
PubChem CID122177105 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1O[C@](O)(Cc2ccc(Cl)cc2)C(c2c[nH]c3cc(Cl)ccc23)=C1Cc1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057350/BDB057350.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057350/BDB057350.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057350/BDB057350.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057350/BDB057350.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057350/BDB057350.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50467206 Kd 3100 nM Low DOI: 10.1016/j.ejmech.2018.08.099
PMID: 30199707 		1