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BDBM215253

E3L009738
Internal ID: BDB009738
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009738/BDB009738.sdf
Basic Properties
Compound ID
E3L009738
Internal ID
BDB009738
Molecular formula
C30H36Cl2N2O4
Molecular weight
559.534000
Exact mass
558.205213
XLogP
6.1734
TPSA
70.0800
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 30.00000000 nM
2 activity record(s) imported
InChIKey
BXNHWVVNROAWDW-GPSOFQFUSA-N
SMILES
CC[C@@H](CN1CC2CCC(C1)O2)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM215253 (preferred) 2-((3R,5R,6S)-1-((2S)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butan-2-yl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl)acetic acid (source_name) BDBM215253 (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:BDBM215253 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215253 Open - 10.7270/Q20P1232; 10.7270/Q29022M2
PubChem CID58573950 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](CN1CC2CCC(C1)O2)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009738/BDB009738.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009738/BDB009738.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009738/BDB009738.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009738/BDB009738.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009738/BDB009738.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215253 IC50 30 nM High DOI: 10.7270/Q29022M2 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215253 IC50 30 nM High DOI: 10.7270/Q20P1232 1