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US10844044, Example 100

E3L019856
Internal ID: BDB019856
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019856/BDB019856.sdf
Basic Properties
Compound ID
E3L019856
Internal ID
BDB019856
Molecular formula
C27H25F4N5O3
Molecular weight
543.521000
Exact mass
543.189353
XLogP
4.5215
TPSA
94.1600
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
39 / 4
Activity summary
Ki unknown 0.71000000 nM
1 activity record(s) imported
InChIKey
COGIPINVIFHQQN-UHFFFAOYSA-N
SMILES
COc1cc(CNC(=O)c2cc(Cn3ccn(C)c3=N)cc(-c3ccc(F)cc3C(F)(F)F)n2)cc(OC)c1
Aliases
BDBM473223 (preferred) US10844044, Example 100 (source_name) BDBM473223 (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:BDBM473223 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473223 Open - 10.7270/Q21R6TKB
PubChem CID146456299 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CNC(=O)c2cc(Cn3ccn(C)c3=N)cc(-c3ccc(F)cc3C(F)(F)F)n2)cc(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019856/BDB019856.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019856/BDB019856.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019856/BDB019856.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019856/BDB019856.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019856/BDB019856.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473223 Ki 0.71 nM Very high DOI: 10.7270/Q21R6TKB 1