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US10501466, Example B2

E3L017811
Internal ID: BDB017811
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB017811/BDB017811.sdf
Basic Properties
Compound ID
E3L017811
Internal ID
BDB017811
Molecular formula
C24H22F3N3O
Molecular weight
425.454000
Exact mass
425.171497
XLogP
5.2408
TPSA
46.9200
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
31 / 5
Activity summary
Ki unknown 1380.00000000 nM
1 activity record(s) imported
InChIKey
VCRJNMVHRSWNIS-UHFFFAOYSA-N
SMILES
Cc1ccc(C(=O)NC2CCc3ccc(-c4cn5c(n4)CCC5)cc32)cc1C(F)(F)F
Aliases
BDBM423367 (preferred) US10501466, Example B2 (source_name) BDBM423367 (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:BDBM423367 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM423367 Open - 10.7270/Q2319Z71
PubChem CID138470406 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(=O)NC2CCc3ccc(-c4cn5c(n4)CCC5)cc32)cc1C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017811/BDB017811.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017811/BDB017811.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017811/BDB017811.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017811/BDB017811.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017811/BDB017811.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM423367 Ki 1380 nM Low DOI: 10.7270/Q2319Z71 1