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US10844044, Example 242

E3L020058
Internal ID: BDB020058
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB020058/BDB020058.sdf
Basic Properties
Compound ID
E3L020058
Internal ID
BDB020058
Molecular formula
C29H25F4N3O3
Molecular weight
539.529000
Exact mass
539.183205
XLogP
6.3450
TPSA
80.2500
HBA / HBD
4 / 2
Rotatable bonds
9
Heavy atoms / rings
39 / 5
Activity summary
Ki < 0.10000000 nM
1 activity record(s) imported
InChIKey
UJSYVEZBFLFOKK-SANMLTNESA-N
SMILES
Cc1cc([C@@H](NC(=O)c2cc(Cn3ccoc3=N)cc(-c3ccc(F)cc3OC(F)F)c2)C2CC2)ccc1F
Aliases
BDBM473434 (preferred) US10844044, Example 242 (source_name) BDBM473434 (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:BDBM473434 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473434 Open - 10.7270/Q21R6TKB
PubChem CID146456018 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc([C@@H](NC(=O)c2cc(Cn3ccoc3=N)cc(-c3ccc(F)cc3OC(F)F)c2)C2CC2)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020058/BDB020058.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020058/BDB020058.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020058/BDB020058.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020058/BDB020058.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020058/BDB020058.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473434 Ki <0.1 nM Very high DOI: 10.7270/Q21R6TKB 1