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BDBM50499204

E3L057943
Internal ID: BDB057943
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB057943/BDB057943.sdf
Basic Properties
Compound ID
E3L057943
Internal ID
BDB057943
Molecular formula
C26H25N5O3
Molecular weight
455.518000
Exact mass
455.195740
XLogP
5.1719
TPSA
93.3000
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
Ki unknown 374.00000000 nM
1 activity record(s) imported
InChIKey
IEOZVBDPTHRYGK-UHFFFAOYSA-N
SMILES
O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1-c1ccccc1)c1cccc([N+](=O)[O-])c1
Aliases
BDBM50499204 (preferred) 3-Nitro-N-[1-Phenyl-5-(Piperidin-1-Ylmethyl)-1h-Benzimidazol-2-Yl]benzamide (source_name) BDBM50499204 (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:BDBM50499204 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50499204 Open - 10.1016/j.bmcl.2015.10.060 PMID: 26526214
PubChem CID10226185 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1-c1ccccc1)c1cccc([N+](=O)[O-])c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057943/BDB057943.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057943/BDB057943.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057943/BDB057943.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057943/BDB057943.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057943/BDB057943.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50499204 Ki 374 nM Moderate DOI: 10.1016/j.bmcl.2015.10.060
PMID: 26526214 		1