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US10844044, Example 325

E3L020023
Internal ID: BDB020023
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB020023/BDB020023.sdf
Basic Properties
Compound ID
E3L020023
Internal ID
BDB020023
Molecular formula
C26H24F4N6OS
Molecular weight
544.578000
Exact mass
544.166843
XLogP
5.2203
TPSA
88.5900
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
Ki < 0.10000000 nM
1 activity record(s) imported
InChIKey
AESNMGWHBDUKQR-QFIPXVFZSA-N
SMILES
Cc1cc([C@@H](NC(=O)c2cc(Cn3ccsc3=N)cc(-c3cn(C)nc3C(F)(F)F)c2)C2CC2)ncc1F
Aliases
BDBM473398 (preferred) US10844044, Example 325 (source_name) BDBM473398 (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:BDBM473398 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473398 Open - 10.7270/Q21R6TKB
PubChem CID146456882 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc([C@@H](NC(=O)c2cc(Cn3ccsc3=N)cc(-c3cn(C)nc3C(F)(F)F)c2)C2CC2)ncc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020023/BDB020023.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020023/BDB020023.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020023/BDB020023.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020023/BDB020023.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020023/BDB020023.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473398 Ki <0.1 nM Very high DOI: 10.7270/Q21R6TKB 1