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US10844044, Example 319

E3L019999
Internal ID: BDB019999
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019999/BDB019999.sdf
Basic Properties
Compound ID
E3L019999
Internal ID
BDB019999
Molecular formula
C28H28F5N5OS
Molecular weight
577.623000
Exact mass
577.193473
XLogP
6.7927
TPSA
74.0100
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
Ki unknown 0.32000000 nM
1 activity record(s) imported
InChIKey
LXDRSBABISVMHK-DEOSSOPVSA-N
SMILES
CC(C)n1cc(-c2cc(CN3CCSC3=N)cc(C(=O)N[C@H](c3ccc(F)c(F)c3)C3CC3)c2)c(C(F)(F)F)n1
Aliases
BDBM473372 (preferred) US10844044, Example 319 (source_name) BDBM473372 (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:BDBM473372 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473372 Open - 10.7270/Q21R6TKB
PubChem CID146455944 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)n1cc(-c2cc(CN3CCSC3=N)cc(C(=O)N[C@H](c3ccc(F)c(F)c3)C3CC3)c2)c(C(F)(F)F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019999/BDB019999.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019999/BDB019999.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019999/BDB019999.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019999/BDB019999.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019999/BDB019999.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473372 Ki 0.32 nM Very high DOI: 10.7270/Q21R6TKB 1