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US10844044, Example 65

E3L020076
Internal ID: BDB020076
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB020076/BDB020076.sdf
Basic Properties
Compound ID
E3L020076
Internal ID
BDB020076
Molecular formula
C29H31FN4O3
Molecular weight
502.590000
Exact mass
502.238019
XLogP
4.7245
TPSA
81.2700
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
37 / 4
Activity summary
Ki unknown 0.63000000 nM
1 activity record(s) imported
InChIKey
XJZNKYPGIBYVEP-UHFFFAOYSA-N
SMILES
COc1cc(CNC(=O)c2cc(Cn3ccn(C)c3=N)cc(-c3c(C)cc(F)cc3C)c2)cc(OC)c1
Aliases
BDBM473452 (preferred) US10844044, Example 65 (source_name) BDBM473452 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P61964 WDR5;BIG3
WD repeat-containing protein 5		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM473452 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473452 Open - 10.7270/Q21R6TKB
PubChem CID146456911 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CNC(=O)c2cc(Cn3ccn(C)c3=N)cc(-c3c(C)cc(F)cc3C)c2)cc(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020076/BDB020076.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020076/BDB020076.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020076/BDB020076.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020076/BDB020076.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020076/BDB020076.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473452 Ki 0.63 nM Very high DOI: 10.7270/Q21R6TKB 1