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BDBM50318521

E3L052432
Internal ID: BDB052432
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB052432/BDB052432.sdf
Basic Properties
Compound ID
E3L052432
Internal ID
BDB052432
Molecular formula
C15H3N7O4
Molecular weight
345.234000
Exact mass
345.024652
XLogP
-4.3792
TPSA
181.6400
HBA / HBD
5 / 0
Rotatable bonds
10
Heavy atoms / rings
26 / 0
Activity summary
Ki unknown 150.00000000 nM
2 activity record(s) imported
InChIKey
YTWRBBQGWYZAKI-QXEWZRGKSA-N
SMILES
[C][N]C(=O)[C@H]([C])[N]C(=O)[C@H]([C][C][C]N=C([N])[N])[N]C(=O)[C@H]([C])[N]C([C])=O
Aliases
BDBM50318521 (preferred) BDBM50318521 (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:BDBM50318521 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50318521 Open - 10.1021/jm100139b PMID: 20575550
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C][N]C(=O)[C@H]([C])[N]C(=O)[C@H]([C][C][C]N=C([N])[N])[N]C(=O)[C@H]([C])[N]C([C])=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052432/BDB052432.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052432/BDB052432.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052432/BDB052432.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052432/BDB052432.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052432/BDB052432.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50318521 IC50 700 nM Moderate DOI: 10.1021/jm100139b
PMID: 20575550 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50318521 Ki 150 nM Moderate DOI: 10.1021/jm100139b
PMID: 20575550 		1