< Back to small molecule database

BDBM50499197

E3L057939
Internal ID: BDB057939
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB057939/BDB057939.sdf
Basic Properties
Compound ID
E3L057939
Internal ID
BDB057939
Molecular formula
C29H29F3N4O2
Molecular weight
522.571000
Exact mass
522.224261
XLogP
5.8173
TPSA
70.3900
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
Ki unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
DQEKCEBMQCYICP-UHFFFAOYSA-N
SMILES
O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1-c1ccc(CCO)cc1)c1cccc(C(F)(F)F)c1
Aliases
BDBM50499197 (preferred) N-[1-[4-(2-hydroxyethyl)phenyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (source_name) BDBM50499197 (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:BDBM50499197 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50499197 Open - 10.1016/j.bmcl.2015.10.060 PMID: 26526214
PubChem CID21899142 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1-c1ccc(CCO)cc1)c1cccc(C(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057939/BDB057939.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057939/BDB057939.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057939/BDB057939.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057939/BDB057939.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057939/BDB057939.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50499197 Ki 12 nM High DOI: 10.1016/j.bmcl.2015.10.060
PMID: 26526214 		1