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BDBM50377181

E3L054424
Internal ID: BDB054424
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB054424/BDB054424.sdf
Basic Properties
Compound ID
E3L054424
Internal ID
BDB054424
Molecular formula
C15H14ClN5
Molecular weight
299.765000
Exact mass
299.093773
XLogP
2.4334
TPSA
54.2500
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
21 / 4
Activity summary
IC50 unknown 195000.00000000 nM
1 activity record(s) imported
InChIKey
RDTAHMIMQLRAMR-UHFFFAOYSA-N
SMILES
Clc1ccc2ncc(-c3cccc(NC4CNC4)n3)n2c1
Aliases
BDBM50377181 (preferred) N-(3-Azetidinyl)-6-(6-chloroimidazo[1,2-a]pyridin-3-yl)-2-pyridinamine (source_name) BDBM50377181 (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:BDBM50377181 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50377181 Open - 10.1016/j.bmcl.2008.04.042 PMID: 18501603
PubChem CID25169382 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1ccc2ncc(-c3cccc(NC4CNC4)n3)n2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054424/BDB054424.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054424/BDB054424.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054424/BDB054424.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054424/BDB054424.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054424/BDB054424.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50377181 IC50 195000 nM Low DOI: 10.1016/j.bmcl.2008.04.042
PMID: 18501603 		1