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US10807959, Example 50

E3L019621
Internal ID: BDB019621
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019621/BDB019621.sdf
Basic Properties
Compound ID
E3L019621
Internal ID
BDB019621
Molecular formula
C26H28FN5O3
Molecular weight
477.540000
Exact mass
477.217618
XLogP
3.1921
TPSA
96.8700
HBA / HBD
7 / 3
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
Ki < 0.10000000 nM
1 activity record(s) imported
InChIKey
WWCQDRCTKNPKTR-UHFFFAOYSA-N
SMILES
COc1ccnc(CNC(=O)c2cc(CNC3=NCCN3)cc(-c3cc(C)c(F)cc3OC)c2)c1
Aliases
BDBM468781 (preferred) US10807959, Example 50 (source_name) BDBM468781 (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:BDBM468781 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM468781 Open - 10.7270/Q26Q219X
PubChem CID146370718 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(-c3cc(C)c(F)cc3OC)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019621/BDB019621.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019621/BDB019621.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019621/BDB019621.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019621/BDB019621.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019621/BDB019621.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM468781 Ki <0.1 nM Very high DOI: 10.7270/Q26Q219X 1