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BDBM423396

E3L017836
Internal ID: BDB017836
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB017836/BDB017836.sdf
Basic Properties
Compound ID
E3L017836
Internal ID
BDB017836
Molecular formula
C21H20N4O2
Molecular weight
360.417000
Exact mass
360.158626
XLogP
2.6019
TPSA
79.7800
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
27 / 5
Activity summary
Ki unknown 835.00000000 nM
1 activity record(s) imported
InChIKey
QBLHKQBEWRYIBF-QGZVFWFLSA-N
SMILES
O=C(N[C@@H]1CCc2ccc(-c3cn4c(n3)CCC4)cc21)c1ccc(=O)[nH]c1
Aliases
BDBM423396 (preferred) N-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-6-oxo-1H-pyridine-3-carboxamide (source_name) BDBM423396 (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:BDBM423396 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM423396 Open - 10.7270/Q2319Z71
PubChem CID138470391 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(N[C@@H]1CCc2ccc(-c3cn4c(n3)CCC4)cc21)c1ccc(=O)[nH]c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017836/BDB017836.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017836/BDB017836.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017836/BDB017836.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017836/BDB017836.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017836/BDB017836.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM423396 Ki 835 nM Moderate DOI: 10.7270/Q2319Z71 1