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US10981898, Example 30

E3L020780
Internal ID: BDB020780
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB020780/BDB020780.sdf
Basic Properties
Compound ID
E3L020780
Internal ID
BDB020780
Molecular formula
C25H21BrCl2N2O3
Molecular weight
548.264000
Exact mass
546.011260
XLogP
5.7178
TPSA
49.8500
HBA / HBD
3 / 0
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 86.00000000 nM
1 activity record(s) imported
InChIKey
DXEVITVMQBDYAY-UHFFFAOYSA-N
SMILES
CN(C)C(=O)COC1(c2ccc(Cl)cc2)c2ccc(Br)cc2C(=O)N1Cc1ccc(Cl)cc1
Aliases
BDBM492936 (preferred) US10981898, Example 30 (source_name) BDBM492936 (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:BDBM492936 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM492936 Open - 10.7270/Q2154M5V
PubChem CID135281633 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)COC1(c2ccc(Cl)cc2)c2ccc(Br)cc2C(=O)N1Cc1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020780/BDB020780.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020780/BDB020780.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020780/BDB020780.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020780/BDB020780.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020780/BDB020780.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM492936 IC50 86 nM High DOI: 10.7270/Q2154M5V 1