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US10246467, Example I-69

E3L016642
Internal ID: BDB016642
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB016642/BDB016642.sdf
Basic Properties
Compound ID
E3L016642
Internal ID
BDB016642
Molecular formula
C35H27Cl2FN4O5
Molecular weight
673.528000
Exact mass
672.134254
XLogP
7.0284
TPSA
105.9200
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
47 / 8
Activity summary
IC50 unknown 2144.00000000 nM
3 activity record(s) imported
InChIKey
ATDZTLRGKQSJFT-ZNJJBAKASA-N
SMILES
CCOc1cccc(CN2[C@@H]3COc4c5ccc(C(=O)O)cc5nn4[C@@H]3[C@@H](c3cccc(Cl)c3F)[C@@]23C(=O)Nc2cc(Cl)ccc23)c1
Aliases
BDBM374772 (preferred) US10246467, Example I-69 (source_name) BDBM374772 (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:BDBM374772 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM374772 Open - 10.7270/Q2Z03C8K; 10.7270/Q26W9GD1; 10.7270/Q2VX0JT2
PubChem CID130376467 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cccc(CN2[C@@H]3COc4c5ccc(C(=O)O)cc5nn4[C@@H]3[C@@H](c3cccc(Cl)c3F)[C@@]23C(=O)Nc2cc(Cl)ccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016642/BDB016642.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016642/BDB016642.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016642/BDB016642.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016642/BDB016642.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016642/BDB016642.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM374772 IC50 2144 nM Low DOI: 10.7270/Q2VX0JT2 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM374772 IC50 2144 nM Low DOI: 10.7270/Q26W9GD1 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM374772 IC50 2144 nM Low DOI: 10.7270/Q2Z03C8K 1