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BDBM50008765

E3L043540
Internal ID: BDB043540
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB043540/BDB043540.sdf
Basic Properties
Compound ID
E3L043540
Internal ID
BDB043540
Molecular formula
C34H39Cl2NO3S
Molecular weight
612.663000
Exact mass
611.202770
XLogP
8.2915
TPSA
54.4500
HBA / HBD
3 / 0
Rotatable bonds
8
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 7.60000000 nM
2 activity record(s) imported
InChIKey
AWJWXXHHLFWIPR-XCXSIRTKSA-N
SMILES
CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ccccc2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM50008765 (preferred) (3R,5R,6S)-3-benzyl-1-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methylpiperidin-2-one (source_name) BDBM50008765 (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:BDBM50008765 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50008765 Open - 10.1021/jm401911v PMID: 24601644
PubChem CID90655384 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)(Cc2ccccc2)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/BDB043540/BDB043540.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043540/BDB043540.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043540/BDB043540.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043540/BDB043540.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043540/BDB043540.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50008765 IC50 7.6 nM Very high DOI: 10.1021/jm401911v
PMID: 24601644 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50008765 IC50 137 nM Moderate DOI: 10.1021/jm401911v
PMID: 24601644 		1