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BDBM50318523

E3L052434
Internal ID: BDB052434
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB052434/BDB052434.sdf
Basic Properties
Compound ID
E3L052434
Internal ID
BDB052434
Molecular formula
C15H3N6O5
Molecular weight
347.226000
Exact mass
347.016492
XLogP
-3.9670
TPSA
176.7700
HBA / HBD
6 / 0
Rotatable bonds
10
Heavy atoms / rings
26 / 0
Activity summary
Ki unknown 1600.00000000 nM
2 activity record(s) imported
InChIKey
YIAUIWLUWPOYRQ-QXEWZRGKSA-N
SMILES
[C]OC(=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
BDBM50318523 (preferred) BDBM50318523 (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:BDBM50318523 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50318523 Open - 10.1021/jm100139b PMID: 20575550
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C]OC(=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/BDB052434/BDB052434.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052434/BDB052434.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052434/BDB052434.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052434/BDB052434.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052434/BDB052434.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50318523 IC50 7300 nM Low DOI: 10.1021/jm100139b
PMID: 20575550 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50318523 Ki 1600 nM Low DOI: 10.1021/jm100139b
PMID: 20575550 		1