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BDBM50318547

E3L052458
Internal ID: BDB052458
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB052458/BDB052458.sdf
Basic Properties
Compound ID
E3L052458
Internal ID
BDB052458
Molecular formula
C19H4N8O7
Molecular weight
456.290000
Exact mass
456.020294
XLogP
-5.8412
TPSA
257.9800
HBA / HBD
7 / 0
Rotatable bonds
15
Heavy atoms / rings
34 / 0
Activity summary
Ki unknown 80.00000000 nM
2 activity record(s) imported
InChIKey
TZYVMONJNIXLDJ-UKJIMTQDSA-N
SMILES
[C]C(=O)[N][C@@H]([C])C(=O)[N][C@@H]([C][C][C]N=C([N])[N])C(=O)[N][C@@H]([C])C(=O)[N][C@@H]([C][C]C([O])=O)C([N])=O
Aliases
BDBM50318547 (preferred) BDBM50318547 (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:BDBM50318547 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50318547 Open - 10.1021/jm100139b PMID: 20575550
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C]C(=O)[N][C@@H]([C])C(=O)[N][C@@H]([C][C][C]N=C([N])[N])C(=O)[N][C@@H]([C])C(=O)[N][C@@H]([C][C]C([O])=O)C([N])=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052458/BDB052458.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052458/BDB052458.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052458/BDB052458.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052458/BDB052458.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052458/BDB052458.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50318547 IC50 400 nM Moderate DOI: 10.1021/jm100139b
PMID: 20575550 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50318547 Ki 80 nM High DOI: 10.1021/jm100139b
PMID: 20575550 		1