< Back to small molecule database

US10844044, Example 279

E3L019842
Internal ID: BDB019842
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019842/BDB019842.sdf
Basic Properties
Compound ID
E3L019842
Internal ID
BDB019842
Molecular formula
C31H33F4N5O2
Molecular weight
583.630000
Exact mass
583.257038
XLogP
6.7796
TPSA
83.2400
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
42 / 6
Activity summary
Ki unknown 0.61000000 nM
1 activity record(s) imported
InChIKey
WVQYTCZRTKWTFF-MHZLTWQESA-N
SMILES
Cc1cc([C@@H](NC(=O)c2cc(CN3CCOC3=N)cc(-c3cn(C4CCCC4)nc3C(F)(F)F)c2)C2CC2)ccc1F
Aliases
BDBM473209 (preferred) US10844044, Example 279 (source_name) BDBM473209 (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:BDBM473209 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473209 Open - 10.7270/Q21R6TKB
PubChem CID146456136 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc([C@@H](NC(=O)c2cc(CN3CCOC3=N)cc(-c3cn(C4CCCC4)nc3C(F)(F)F)c2)C2CC2)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019842/BDB019842.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019842/BDB019842.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019842/BDB019842.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019842/BDB019842.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019842/BDB019842.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473209 Ki 0.61 nM Very high DOI: 10.7270/Q21R6TKB 1