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BDBM50318526

E3L052437
Internal ID: BDB052437
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB052437/BDB052437.sdf
Basic Properties
Compound ID
E3L052437
Internal ID
BDB052437
Molecular formula
C13H4N7O4
Molecular weight
322.220000
Exact mass
322.032477
XLogP
-4.3117
TPSA
200.8700
HBA / HBD
4 / 0
Rotatable bonds
10
Heavy atoms / rings
24 / 0
Activity summary
Ki unknown 27300.00000000 nM
2 activity record(s) imported
InChIKey
VTKFQVAMQSCLBA-KZVJFYERSA-N
SMILES
[C][C@H]([N])C(=O)[N][C@@H]([C][C][C]N=C([N])[N])C(=O)[N][C@H](C([N])=O)[C@@H]([C])[O]
Aliases
BDBM50318526 (preferred) BDBM50318526 (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:BDBM50318526 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50318526 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@H]([N])C(=O)[N][C@@H]([C][C][C]N=C([N])[N])C(=O)[N][C@H](C([N])=O)[C@@H]([C])[O] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052437/BDB052437.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052437/BDB052437.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052437/BDB052437.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052437/BDB052437.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052437/BDB052437.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50318526 IC50 127000 nM Low DOI: 10.1021/jm100139b
PMID: 20575550 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50318526 Ki 27300 nM Low DOI: 10.1021/jm100139b
PMID: 20575550 		1