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BDBM50069790

E3L045321
Internal ID: BDB045321
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB045321/BDB045321.sdf
Basic Properties
Compound ID
E3L045321
Internal ID
BDB045321
Molecular formula
C36H39Cl2N3O4S
Molecular weight
680.698000
Exact mass
679.203833
XLogP
7.9493
TPSA
107.3400
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
46 / 5
Activity summary
IC50 unknown 2.40000000 nM
1 activity record(s) imported
InChIKey
HKIFPQCLNWCVGR-NNAJYLLUSA-N
SMILES
CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)Nc2ccc(C#N)cc2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM50069790 (preferred) 2-[(3R,5R,6S)-1-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]-N-(4-cyanophenyl)acetamide (source_name) BDBM50069790 (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:BDBM50069790 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50069790 Open - 10.1021/jm501550p PMID: 25384157
PubChem CID118730180 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)Nc2ccc(C#N)cc2)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/BDB045321/BDB045321.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045321/BDB045321.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045321/BDB045321.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045321/BDB045321.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045321/BDB045321.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50069790 IC50 2.4 nM Very high DOI: 10.1021/jm501550p
PMID: 25384157 		1