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US10844044, Example 26

E3L019923
Internal ID: BDB019923
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019923/BDB019923.sdf
Basic Properties
Compound ID
E3L019923
Internal ID
BDB019923
Molecular formula
C23H22Cl2N6O
Molecular weight
469.376000
Exact mass
468.123215
XLogP
3.9917
TPSA
80.6300
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
Ki unknown 0.72000000 nM
1 activity record(s) imported
InChIKey
ATQLRHVTOPYWGC-UHFFFAOYSA-N
SMILES
Cn1nccc1-c1cc(Cn2ccn(C)c2=N)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1
Aliases
BDBM473292 (preferred) US10844044, Example 26 (source_name) BDBM473292 (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:BDBM473292 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473292 Open - 10.7270/Q21R6TKB
PubChem CID146455971 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nccc1-c1cc(Cn2ccn(C)c2=N)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019923/BDB019923.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019923/BDB019923.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019923/BDB019923.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019923/BDB019923.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019923/BDB019923.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473292 Ki 0.72 nM Very high DOI: 10.7270/Q21R6TKB 1