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US10807959, Example 47

E3L019618
Internal ID: BDB019618
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019618/BDB019618.sdf
Basic Properties
Compound ID
E3L019618
Internal ID
BDB019618
Molecular formula
C25H23F4N5O2
Molecular weight
501.484000
Exact mass
501.178788
XLogP
3.8939
TPSA
87.6400
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
36 / 4
Activity summary
Ki < 0.10000000 nM
1 activity record(s) imported
InChIKey
SKZIHBXXYAQMOA-UHFFFAOYSA-N
SMILES
COc1ccnc(CNC(=O)c2cc(CNC3=NCCN3)cc(-c3ccc(F)cc3C(F)(F)F)c2)c1
Aliases
BDBM468778 (preferred) US10807959, Example 47 (source_name) BDBM468778 (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:BDBM468778 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM468778 Open - 10.7270/Q26Q219X
PubChem CID146370777 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccnc(CNC(=O)c2cc(CNC3=NCCN3)cc(-c3ccc(F)cc3C(F)(F)F)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019618/BDB019618.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019618/BDB019618.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019618/BDB019618.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019618/BDB019618.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019618/BDB019618.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM468778 Ki <0.1 nM Very high DOI: 10.7270/Q26Q219X 1