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BDBM215260

E3L009745
Internal ID: BDB009745
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009745/BDB009745.sdf
Basic Properties
Compound ID
E3L009745
Internal ID
BDB009745
Molecular formula
C30H32Cl2N2O2
Molecular weight
523.504000
Exact mass
522.184084
XLogP
7.8856
TPSA
42.4300
HBA / HBD
3 / 0
Rotatable bonds
9
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 30.00000000 nM
2 activity record(s) imported
InChIKey
GGVWHXWJTIPOSM-UKRRFPHRSA-N
SMILES
C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H](CC)COc2cccnc2)C1=O
Aliases
BDBM215260 (preferred) (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-[(2S)-1-pyridin-3-yloxybutan-2-yl]piperidin-2-one (source_name) BDBM215260 (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:BDBM215260 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215260 Open - 10.7270/Q20P1232; 10.7270/Q29022M2
PubChem CID58573732 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H](CC)COc2cccnc2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009745/BDB009745.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009745/BDB009745.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009745/BDB009745.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009745/BDB009745.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009745/BDB009745.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215260 IC50 30 nM High DOI: 10.7270/Q20P1232 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215260 IC50 30 nM High DOI: 10.7270/Q29022M2 1