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US10844044, Example 57

E3L020044
Internal ID: BDB020044
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB020044/BDB020044.sdf
Basic Properties
Compound ID
E3L020044
Internal ID
BDB020044
Molecular formula
C26H22FN5OS
Molecular weight
471.561000
Exact mass
471.152910
XLogP
5.3309
TPSA
75.7000
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
Ki > 33.00000000 nM
1 activity record(s) imported
InChIKey
GVZUNXSGVIXLTP-UHFFFAOYSA-N
SMILES
Cc1cc(F)ccc1-c1cc(Cn2ccn(C)c2=N)cc(C(=O)Nc2nc3ccccc3s2)c1
Aliases
BDBM473420 (preferred) US10844044, Example 57 (source_name) BDBM473420 (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:BDBM473420 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473420 Open - 10.7270/Q21R6TKB
PubChem CID146457906 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(F)ccc1-c1cc(Cn2ccn(C)c2=N)cc(C(=O)Nc2nc3ccccc3s2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020044/BDB020044.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020044/BDB020044.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020044/BDB020044.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020044/BDB020044.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020044/BDB020044.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473420 Ki >33 nM Uncertain DOI: 10.7270/Q21R6TKB 1