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BDBM50434290

E3L055960
Internal ID: BDB055960
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB055960/BDB055960.sdf
Basic Properties
Compound ID
E3L055960
Internal ID
BDB055960
Molecular formula
C36H42Cl2N4O3
Molecular weight
649.663000
Exact mass
648.263397
XLogP
7.8667
TPSA
65.4500
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
45 / 5
Activity summary
IC50 unknown 23.00000000 nM
1 activity record(s) imported
InChIKey
OHBOYVVVTREVDA-MPQUPPDSSA-N
SMILES
CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(C(C)=O)CC1
Aliases
BDBM50434290 (preferred) 1-{4-[(4S,5R)-2-(4-tert-Butyl-2-ethoxy-phenyl)-4,5-bis-(4-chloro-phenyl)-4,5-dimethyl-4,5-dihydro-imidazole-1-carbonyl]-piperazin-1-yl}-ethanone (source_name) BDBM50434290 (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:BDBM50434290 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50434290 Open - 10.1021/ml4000657 PMID: 24900694
PubChem CID17754588 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(C(C)=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055960/BDB055960.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055960/BDB055960.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055960/BDB055960.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055960/BDB055960.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055960/BDB055960.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50434290 IC50 23 nM High DOI: 10.1021/ml4000657
PMID: 24900694 		1