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US10807959, Example 112

E3L019540
Internal ID: BDB019540
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019540/BDB019540.sdf
Basic Properties
Compound ID
E3L019540
Internal ID
BDB019540
Molecular formula
C19H17Cl2N3O
Molecular weight
374.271000
Exact mass
373.074868
XLogP
4.4766
TPSA
46.9200
HBA / HBD
2 / 1
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
Ki unknown 141.00000000 nM
1 activity record(s) imported
InChIKey
GEMSEPIHRWFUHO-UHFFFAOYSA-N
SMILES
Cc1ccc(CNC(=O)c2cc(Cl)cc(Cn3ccnc3)c2)cc1Cl
Aliases
BDBM468700 (preferred) US10807959, Example 112 (source_name) BDBM468700 (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:BDBM468700 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM468700 Open - 10.7270/Q26Q219X
PubChem CID146370793 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(CNC(=O)c2cc(Cl)cc(Cn3ccnc3)c2)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019540/BDB019540.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019540/BDB019540.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019540/BDB019540.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019540/BDB019540.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019540/BDB019540.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM468700 Ki 141 nM Moderate DOI: 10.7270/Q26Q219X 1