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BDBM50008764

E3L043539
Internal ID: BDB043539
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB043539/BDB043539.sdf
Basic Properties
Compound ID
E3L043539
Internal ID
BDB043539
Molecular formula
C33H38Cl2N2O3S
Molecular weight
613.651000
Exact mass
612.198019
XLogP
7.6865
TPSA
67.3400
HBA / HBD
4 / 0
Rotatable bonds
8
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 0.30000000 nM
2 activity record(s) imported
InChIKey
UNKIPWCTGDLSKY-MMYUMUNASA-N
SMILES
CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ccccn2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM50008764 (preferred) (3R,5R,6S)-1-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-(pyridin-2-ylmethyl)piperidin-2-one (source_name) BDBM50008764 (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:BDBM50008764 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50008764 Open - 10.1021/jm401911v PMID: 24601644
PubChem CID90655383 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)(Cc2ccccn2)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/BDB043539/BDB043539.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043539/BDB043539.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043539/BDB043539.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043539/BDB043539.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043539/BDB043539.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50008764 IC50 6.7 nM Very high DOI: 10.1021/jm401911v
PMID: 24601644 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50008764 IC50 0.3 nM Very high DOI: 10.1021/jm401911v
PMID: 24601644 		1