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US10844044, Example 145

E3L020033
Internal ID: BDB020033
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB020033/BDB020033.sdf
Basic Properties
Compound ID
E3L020033
Internal ID
BDB020033
Molecular formula
C23H24F3N5O2
Molecular weight
459.472000
Exact mass
459.188210
XLogP
3.8375
TPSA
84.9300
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
Ki unknown 0.95000000 nM
1 activity record(s) imported
InChIKey
GLTBQXGLLMFNRI-UHFFFAOYSA-N
SMILES
Cc1ccnc(C(NC(=O)c2cc(Cn3ccn(C)c3=N)cc(OC(F)(F)F)c2)C2CC2)c1
Aliases
BDBM473408 (preferred) US10844044, Example 145 (source_name) BDBM473408 (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:BDBM473408 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473408 Open - 10.7270/Q21R6TKB
PubChem CID146456041 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccnc(C(NC(=O)c2cc(Cn3ccn(C)c3=N)cc(OC(F)(F)F)c2)C2CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020033/BDB020033.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020033/BDB020033.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020033/BDB020033.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020033/BDB020033.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020033/BDB020033.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473408 Ki 0.95 nM Very high DOI: 10.7270/Q21R6TKB 1