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BDBM50102669

E3L045776
Internal ID: BDB045776
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB045776/BDB045776.sdf
Basic Properties
Compound ID
E3L045776
Internal ID
BDB045776
Molecular formula
C19H14N4O5
Molecular weight
378.344000
Exact mass
378.096420
XLogP
3.2000
TPSA
134.4600
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
QFXQBOSIGGGQEW-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(NC(=O)c2ccccn2)cc1)c1ccc(O)c([N+](=O)[O-])c1
Aliases
BDBM50102669 (preferred) N-{4-[(4-Hydroxy-3-Nitrobenzoyl)amino]phenyl}pyridine-2-Carboxamide (source_name) BDBM50102669 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P51617 IRAK1;IRAK
Interleukin-1 receptor-associated kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50102669 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50102669 Open - 10.1016/j.bmc.2014.08.017 PMID: 25262942
PubChem CID78673833 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(NC(=O)c2ccccn2)cc1)c1ccc(O)c([N+](=O)[O-])c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045776/BDB045776.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045776/BDB045776.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045776/BDB045776.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045776/BDB045776.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045776/BDB045776.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50102669 IC50 >30000 nM Low DOI: 10.1016/j.bmc.2014.08.017
PMID: 25262942 		1