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BDBM50434284

E3L055955
Internal ID: BDB055955
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB055955/BDB055955.sdf
Basic Properties
Compound ID
E3L055955
Internal ID
BDB055955
Molecular formula
C40H49Cl2N5O3
Molecular weight
718.770000
Exact mass
717.321246
XLogP
7.9426
TPSA
68.6900
HBA / HBD
5 / 0
Rotatable bonds
7
Heavy atoms / rings
50 / 6
Activity summary
IC50 unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
DVHSHICVMASNND-IOLBBIBUSA-N
SMILES
CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N2CCCC2)CC1
Aliases
BDBM50434284 (preferred) BDBM50434284 (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:BDBM50434284 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50434284 Open - 10.1021/ml4000657 PMID: 24900694
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(CC(=O)N2CCCC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055955/BDB055955.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055955/BDB055955.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055955/BDB055955.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055955/BDB055955.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055955/BDB055955.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50434284 IC50 14 nM High DOI: 10.1021/ml4000657
PMID: 24900694 		1