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US10844044, Example 316

E3L019988
Internal ID: BDB019988
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019988/BDB019988.sdf
Basic Properties
Compound ID
E3L019988
Internal ID
BDB019988
Molecular formula
C29H26F2N4OS
Molecular weight
516.617000
Exact mass
516.179539
XLogP
6.1766
TPSA
79.9800
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
Ki unknown 0.91000000 nM
1 activity record(s) imported
InChIKey
GNWJGLNVEIKWEO-MHZLTWQESA-N
SMILES
Cc1cc([C@@H](NC(=O)c2cc(CN3CCSC3=N)cc(-c3ccc(F)cc3C#N)c2)C2CC2)ccc1F
Aliases
BDBM473360 (preferred) US10844044, Example 316 (source_name) BDBM473360 (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:BDBM473360 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473360 Open - 10.7270/Q21R6TKB
PubChem CID146455837 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(-c3ccc(F)cc3C#N)c2)C2CC2)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019988/BDB019988.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019988/BDB019988.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019988/BDB019988.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019988/BDB019988.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019988/BDB019988.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473360 Ki 0.91 nM Very high DOI: 10.7270/Q21R6TKB 1