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BDBM50434285

E3L055956
Internal ID: BDB055956
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB055956/BDB055956.sdf
Basic Properties
Compound ID
E3L055956
Internal ID
BDB055956
Molecular formula
C38H47Cl2N5O3
Molecular weight
692.732000
Exact mass
691.305596
XLogP
7.4563
TPSA
77.4800
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
48 / 5
Activity summary
IC50 unknown 33.00000000 nM
1 activity record(s) imported
InChIKey
WOJXNSCIVSUSTO-QPPIDDCLSA-N
SMILES
CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCNC(C)=O)CC1
Aliases
BDBM50434285 (preferred) N-(2-{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}-ethyl)-acetamide (source_name) BDBM50434285 (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:BDBM50434285 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50434285 Open - 10.1021/ml4000657 PMID: 24900694
PubChem CID17754844 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(CCNC(C)=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055956/BDB055956.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055956/BDB055956.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055956/BDB055956.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055956/BDB055956.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055956/BDB055956.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50434285 IC50 33 nM High DOI: 10.1021/ml4000657
PMID: 24900694 		1