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US10807959, Example B44

E3L019751
Internal ID: BDB019751
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019751/BDB019751.sdf
Basic Properties
Compound ID
E3L019751
Internal ID
BDB019751
Molecular formula
C18H20ClN5O2
Molecular weight
373.844000
Exact mass
373.130553
XLogP
1.7224
TPSA
87.6400
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
Ki unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
NAUUFUAXYBUOER-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)NCc2ccc(Cl)cn2)cc1CNC1=NCCN1
Aliases
BDBM468911 (preferred) US10807959, Example B44 (source_name) BDBM468911 (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:BDBM468911 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM468911 Open - 10.7270/Q26Q219X
PubChem CID146370873 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)NCc2ccc(Cl)cn2)cc1CNC1=NCCN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019751/BDB019751.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019751/BDB019751.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019751/BDB019751.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019751/BDB019751.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019751/BDB019751.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM468911 Ki 20 nM High DOI: 10.7270/Q26Q219X 1