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US10807959, Example 138

E3L019680
Internal ID: BDB019680
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019680/BDB019680.sdf
Basic Properties
Compound ID
E3L019680
Internal ID
BDB019680
Molecular formula
C23H23ClFN3O
Molecular weight
411.908000
Exact mass
411.151368
XLogP
5.4534
TPSA
46.9200
HBA / HBD
2 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
Ki unknown 50.00000000 nM
1 activity record(s) imported
InChIKey
GLIZWTMFVCPOAP-UHFFFAOYSA-N
SMILES
CC1(NC(=O)c2cc(Cn3ccnc3)cc(-c3ccc(F)cc3Cl)c2)CCCC1
Aliases
BDBM468840 (preferred) US10807959, Example 138 (source_name) BDBM468840 (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:BDBM468840 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM468840 Open - 10.7270/Q26Q219X
PubChem CID146370903 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(NC(=O)c2cc(Cn3ccnc3)cc(-c3ccc(F)cc3Cl)c2)CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019680/BDB019680.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019680/BDB019680.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019680/BDB019680.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019680/BDB019680.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019680/BDB019680.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM468840 Ki 50 nM High DOI: 10.7270/Q26Q219X 1