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BDBM152972

E3L006774
Internal ID: BDB006774
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006774/BDB006774.sdf
Basic Properties
Compound ID
E3L006774
Internal ID
BDB006774
Molecular formula
C39H43Cl2F2N3O9
Molecular weight
806.687000
Exact mass
805.234442
XLogP
7.5597
TPSA
154.4400
HBA / HBD
11 / 2
Rotatable bonds
15
Heavy atoms / rings
55 / 4
Activity summary
IC50 unknown 7.14000000 nM
1 activity record(s) imported
InChIKey
FIUSPLAVQUMADZ-WNCLNVGJSA-N
SMILES
COCCOCCOC(=O)OC(C)OC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)c(OC)c1
Aliases
BDBM152972 (preferred) BDBM152972 (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:BDBM152972 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM152972 Open - 10.7270/Q27W69XV
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCOCCOC(=O)OC(C)OC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)c(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006774/BDB006774.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006774/BDB006774.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006774/BDB006774.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006774/BDB006774.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006774/BDB006774.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM152972 IC50 7.14 nM Very high DOI: 10.7270/Q27W69XV 1