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BDBM50432637

E3L055870
Internal ID: BDB055870
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB055870/BDB055870.sdf
Basic Properties
Compound ID
E3L055870
Internal ID
BDB055870
Molecular formula
C23H23Cl2NO3
Molecular weight
432.347000
Exact mass
431.105499
XLogP
5.5515
TPSA
57.6100
HBA / HBD
2 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 76.00000000 nM
5 activity record(s) imported
InChIKey
OMAPWASVHLHIRY-UCNVEGJOSA-N
SMILES
O=C(O)C[C@@H]1C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
Aliases
BDBM50432637 (preferred) 2-((3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl)acetic acid (source_name) BDBM50432637 (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:BDBM50432637 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50432637 Open - 10.7270/Q20P1232; 10.1021/jm400293z PMID: 23597064
PubChem CID56591348 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C[C@@H]1C[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/BDB055870/BDB055870.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055870/BDB055870.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055870/BDB055870.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055870/BDB055870.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055870/BDB055870.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50432637 IC50 1100 nM Low DOI: 10.1021/jm400293z
PMID: 23597064 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50432637 IC50 320 nM Moderate DOI: 10.7270/Q20P1232 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50432637 IC50 25200 nM Low DOI: 10.1021/jm400293z
PMID: 23597064 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50432637 IC50 7100 nM Low DOI: 10.1021/jm400293z
PMID: 23597064 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50432637 IC50 76 nM High DOI: 10.1021/jm400293z
PMID: 23597064 		1