< Back to small molecule database

US10844044, Example 313

E3L019976
Internal ID: BDB019976
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019976/BDB019976.sdf
Basic Properties
Compound ID
E3L019976
Internal ID
BDB019976
Molecular formula
C30H33F4N5OS
Molecular weight
587.687000
Exact mass
587.234195
XLogP
7.0371
TPSA
74.0100
HBA / HBD
4 / 2
Rotatable bonds
9
Heavy atoms / rings
41 / 5
Activity summary
Ki unknown 1.20000000 nM
1 activity record(s) imported
InChIKey
YITHLLZIAGVCPM-SANMLTNESA-N
SMILES
Cc1cc([C@@H](NC(=O)c2cc(CN3CCSC3=N)cc(-c3cn(CC(C)C)nc3C(F)(F)F)c2)C2CC2)ccc1F
Aliases
BDBM473347 (preferred) US10844044, Example 313 (source_name) BDBM473347 (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:BDBM473347 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473347 Open - 10.7270/Q21R6TKB
PubChem CID146455796 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(CC(C)C)nc3C(F)(F)F)c2)C2CC2)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019976/BDB019976.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019976/BDB019976.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019976/BDB019976.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019976/BDB019976.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019976/BDB019976.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473347 Ki 1.2 nM Very high DOI: 10.7270/Q21R6TKB 1