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BDBM562791

E3L026750
Internal ID: BDB026750
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB026750/BDB026750.sdf
Basic Properties
Compound ID
E3L026750
Internal ID
BDB026750
Molecular formula
C21H21Cl2NO4
Molecular weight
422.308000
Exact mass
421.084764
XLogP
4.8879
TPSA
66.8400
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 2130.00000000 nM
3 activity record(s) imported
InChIKey
NHDJKSJILSOCFS-RLLQIKCJSA-N
SMILES
CCC[C@H](C(=O)O)N1C(=O)CO[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM562791 (preferred) (R)-2-((2S,3R)-2,3-Bis(4-chlorophenyl)-5-oxomorpholino)pentanoic acid (source_name) BDBM562791 (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:BDBM562791 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562791 Open - 10.7270/Q20P1378
PubChem CID86282330 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC[C@H](C(=O)O)N1C(=O)CO[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026750/BDB026750.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026750/BDB026750.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026750/BDB026750.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026750/BDB026750.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026750/BDB026750.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562791 IC50 8870 nM Low DOI: 10.7270/Q20P1378 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562791 IC50 2130 nM Low DOI: 10.7270/Q20P1378 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562791 IC50 11100 nM Low DOI: 10.7270/Q20P1378 1