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US10844044, Example 344

E3L020094
Internal ID: BDB020094
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB020094/BDB020094.sdf
Basic Properties
Compound ID
E3L020094
Internal ID
BDB020094
Molecular formula
C31H28F4N4O
Molecular weight
548.584000
Exact mass
548.219924
XLogP
6.7337
TPSA
70.7700
HBA / HBD
3 / 2
Rotatable bonds
7
Heavy atoms / rings
40 / 5
Activity summary
Ki unknown 0.48000000 nM
1 activity record(s) imported
InChIKey
QGAYZTNDDHKOGN-NDEPHWFRSA-N
SMILES
Cc1ccn(Cc2cc(C(=O)N[C@H](c3ccc(F)c(C)c3)C3CC3)cc(-c3cccnc3C(F)(F)F)c2)c(=N)c1
Aliases
BDBM473471 (preferred) US10844044, Example 344 (source_name) BDBM473471 (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:BDBM473471 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473471 Open - 10.7270/Q21R6TKB
PubChem CID146456252 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccn(Cc2cc(C(=O)N[C@H](c3ccc(F)c(C)c3)C3CC3)cc(-c3cccnc3C(F)(F)F)c2)c(=N)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020094/BDB020094.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020094/BDB020094.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020094/BDB020094.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020094/BDB020094.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020094/BDB020094.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473471 Ki 0.48 nM Very high DOI: 10.7270/Q21R6TKB 1