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BDBM50318548

E3L052459
Internal ID: BDB052459
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB052459/BDB052459.sdf
Basic Properties
Compound ID
E3L052459
Internal ID
BDB052459
Molecular formula
C14H3N7O4
Molecular weight
333.223000
Exact mass
333.024652
XLogP
-4.4605
TPSA
189.8400
HBA / HBD
5 / 0
Rotatable bonds
10
Heavy atoms / rings
25 / 0
Activity summary
Ki unknown 120.00000000 nM
3 activity record(s) imported
InChIKey
NWDBLKWRPADFAG-NRPADANISA-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([N])=O
Aliases
BDBM50318548 (preferred) BDBM50318548 (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:BDBM50318548 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50318548 Open - 10.1021/jm100139b; 10.7270/Q2B280Z0 PMID: 20575550; 39026653
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([N])=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052459/BDB052459.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052459/BDB052459.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052459/BDB052459.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052459/BDB052459.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052459/BDB052459.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50318548 IC50 540 nM Moderate DOI: 10.1021/jm100139b
PMID: 20575550 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50318548 Ki 120 nM Moderate DOI: 10.7270/Q2B280Z0
PMID: 39026653 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50318548 Ki 120 nM Moderate DOI: 10.1021/jm100139b
PMID: 20575550 		1