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BDBM50102675

E3L045782
Internal ID: BDB045782
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB045782/BDB045782.sdf
Basic Properties
Compound ID
E3L045782
Internal ID
BDB045782
Molecular formula
C24H19N5O5
Molecular weight
457.446000
Exact mass
457.138619
XLogP
2.6384
TPSA
146.0400
HBA / HBD
6 / 4
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
VSFRKGLZMYMIBU-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)cc1-c1c[nH]c(=O)[nH]c1=O
Aliases
BDBM50102675 (preferred) N-[4-[[3-(2,4-dioxo-1H-pyrimidin-5-yl)-4-methoxybenzoyl]amino]phenyl]pyridine-2-carboxamide (source_name) BDBM50102675 (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:BDBM50102675 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50102675 Open - 10.1016/j.bmc.2014.08.017 PMID: 25262942
PubChem CID118716803 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)cc1-c1c[nH]c(=O)[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045782/BDB045782.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045782/BDB045782.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045782/BDB045782.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045782/BDB045782.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045782/BDB045782.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50102675 IC50 >30000 nM Low DOI: 10.1016/j.bmc.2014.08.017
PMID: 25262942 		1