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US10807959, Example B10

E3L019717
Internal ID: BDB019717
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019717/BDB019717.sdf
Basic Properties
Compound ID
E3L019717
Internal ID
BDB019717
Molecular formula
C19H20Cl2N4O
Molecular weight
391.302000
Exact mass
390.101417
XLogP
3.2806
TPSA
65.5200
HBA / HBD
4 / 3
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
Ki unknown 54.00000000 nM
1 activity record(s) imported
InChIKey
UDIHWAXVJRPUES-UHFFFAOYSA-N
SMILES
Cc1ccc(CNC(=O)c2cc(Cl)cc(CNC3=NCCN3)c2)cc1Cl
Aliases
BDBM468877 (preferred) US10807959, Example B10 (source_name) BDBM468877 (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:BDBM468877 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM468877 Open - 10.7270/Q26Q219X
PubChem CID146370770 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(CNC(=O)c2cc(Cl)cc(CNC3=NCCN3)c2)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019717/BDB019717.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019717/BDB019717.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019717/BDB019717.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019717/BDB019717.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019717/BDB019717.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM468877 Ki 54 nM High DOI: 10.7270/Q26Q219X 1