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US10844044, Example 238

E3L020042
Internal ID: BDB020042
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB020042/BDB020042.sdf
Basic Properties
Compound ID
E3L020042
Internal ID
BDB020042
Molecular formula
C26H25FN4O4
Molecular weight
476.508000
Exact mass
476.185984
XLogP
4.0656
TPSA
102.3700
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
Ki unknown 2.90000000 nM
1 activity record(s) imported
InChIKey
BQTKKMQHOOUHRL-UHFFFAOYSA-N
SMILES
COc1cc(CNC(=O)c2cc(Cn3ccoc3=N)cc(-c3ncc(F)cc3C)c2)cc(OC)c1
Aliases
BDBM473417 (preferred) US10844044, Example 238 (source_name) BDBM473417 (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:BDBM473417 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473417 Open - 10.7270/Q21R6TKB
PubChem CID146455888 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CNC(=O)c2cc(Cn3ccoc3=N)cc(-c3ncc(F)cc3C)c2)cc(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020042/BDB020042.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020042/BDB020042.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020042/BDB020042.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020042/BDB020042.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020042/BDB020042.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473417 Ki 2.9 nM Very high DOI: 10.7270/Q21R6TKB 1