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US10844044, Example 246

E3L020074
Internal ID: BDB020074
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB020074/BDB020074.sdf
Basic Properties
Compound ID
E3L020074
Internal ID
BDB020074
Molecular formula
C25H21F2N3O2
Molecular weight
433.458000
Exact mass
433.160183
XLogP
4.7925
TPSA
71.0200
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
Ki unknown 182.00000000 nM
1 activity record(s) imported
InChIKey
GTHLFECYAKIOBB-UHFFFAOYSA-N
SMILES
Cc1cc(F)ccc1-c1cc(Cn2ccoc2=N)cc(C(=O)NCc2ccc(F)cc2)c1
Aliases
BDBM473450 (preferred) US10844044, Example 246 (source_name) BDBM473450 (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:BDBM473450 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473450 Open - 10.7270/Q21R6TKB
PubChem CID146455771 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(F)ccc1-c1cc(Cn2ccoc2=N)cc(C(=O)NCc2ccc(F)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020074/BDB020074.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020074/BDB020074.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020074/BDB020074.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020074/BDB020074.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020074/BDB020074.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473450 Ki 182 nM Moderate DOI: 10.7270/Q21R6TKB 1