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US10844044, Example 308

E3L019956
Internal ID: BDB019956
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019956/BDB019956.sdf
Basic Properties
Compound ID
E3L019956
Internal ID
BDB019956
Molecular formula
C27H28FN3O3S
Molecular weight
493.604000
Exact mass
493.183541
XLogP
5.2319
TPSA
74.6500
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
Ki unknown 0.45000000 nM
1 activity record(s) imported
InChIKey
MCQUKMLWJYVCCV-UHFFFAOYSA-N
SMILES
COc1cc(CNC(=O)c2cc(CN3CCSC3=N)cc(-c3ccc(F)cc3C)c2)cc(OC)c1
Aliases
BDBM473327 (preferred) US10844044, Example 308 (source_name) BDBM473327 (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:BDBM473327 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473327 Open - 10.7270/Q21R6TKB
PubChem CID146456137 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CNC(=O)c2cc(CN3CCSC3=N)cc(-c3ccc(F)cc3C)c2)cc(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019956/BDB019956.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019956/BDB019956.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019956/BDB019956.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019956/BDB019956.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019956/BDB019956.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473327 Ki 0.45 nM Very high DOI: 10.7270/Q21R6TKB 1