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BDBM152976

E3L006777
Internal ID: BDB006777
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006777/BDB006777.sdf
Basic Properties
Compound ID
E3L006777
Internal ID
BDB006777
Molecular formula
C49H63Cl2F2N3O14
Molecular weight
1026.952000
Exact mass
1025.365515
XLogP
7.6427
TPSA
200.5900
HBA / HBD
16 / 2
Rotatable bonds
30
Heavy atoms / rings
70 / 4
Activity summary
IC50 unknown 5.18000000 nM
1 activity record(s) imported
InChIKey
FWAMGBMTYRUAGD-GWCSZNBCSA-N
SMILES
COCCOCCOCCOCCOCCOCCOCCOC(=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
BDBM152976 (preferred) BDBM152976 (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:BDBM152976 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM152976 Open - 10.7270/Q27W69XV
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCOCCOCCOCCOCCOCCOCCOC(=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/BDB006777/BDB006777.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006777/BDB006777.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006777/BDB006777.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006777/BDB006777.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006777/BDB006777.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM152976 IC50 5.18 nM Very high DOI: 10.7270/Q27W69XV 1