< Back to small molecule database

BDBM50499196

E3L057938
Internal ID: BDB057938
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB057938/BDB057938.sdf
Basic Properties
Compound ID
E3L057938
Internal ID
BDB057938
Molecular formula
C28H28N4O6
Molecular weight
516.554000
Exact mass
516.200885
XLogP
5.0624
TPSA
136.5900
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 900.00000000 nM
1 activity record(s) imported
InChIKey
RGJUJSDOHVLJHD-UHFFFAOYSA-N
SMILES
CC(C)(C)C(=O)Oc1ccc2c(c1)nc(NC(=O)c1cccc([N+](=O)[O-])c1)n2-c1ccc(CCCO)cc1
Aliases
BDBM50499196 (preferred) [1-[4-(3-Hydroxypropyl)phenyl]-2-[(3-nitrobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate (source_name) BDBM50499196 (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:BDBM50499196 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50499196 Open - 10.1016/j.bmcl.2015.10.060 PMID: 26526214
PubChem CID127034643 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)C(=O)Oc1ccc2c(c1)nc(NC(=O)c1cccc([N+](=O)[O-])c1)n2-c1ccc(CCCO)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057938/BDB057938.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057938/BDB057938.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057938/BDB057938.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057938/BDB057938.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057938/BDB057938.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50499196 IC50 900 nM Moderate DOI: 10.1016/j.bmcl.2015.10.060
PMID: 26526214 		1