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US10844044, Example 146

E3L020037
Internal ID: BDB020037
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB020037/BDB020037.sdf
Basic Properties
Compound ID
E3L020037
Internal ID
BDB020037
Molecular formula
C23H20F6N4O4
Molecular weight
530.425000
Exact mass
530.138874
XLogP
4.2176
TPSA
109.3400
HBA / HBD
4 / 3
Rotatable bonds
8
Heavy atoms / rings
37 / 3
Activity summary
Ki unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
HQGOEWNJEQICNL-SFHVURJKSA-N
SMILES
Cn1ccn(Cc2cc(OC(F)(F)F)cc(C(=O)N[C@@H](CC(=O)O)c3cccc(C(F)(F)F)c3)c2)c1=N
Aliases
BDBM473412 (preferred) US10844044, Example 146 (source_name) BDBM473412 (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:BDBM473412 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473412 Open - 10.7270/Q21R6TKB
PubChem CID146456409 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ccn(Cc2cc(OC(F)(F)F)cc(C(=O)N[C@@H](CC(=O)O)c3cccc(C(F)(F)F)c3)c2)c1=N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020037/BDB020037.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020037/BDB020037.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020037/BDB020037.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020037/BDB020037.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020037/BDB020037.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473412 Ki 10 nM Very high DOI: 10.7270/Q21R6TKB 1