< Back to small molecule database

BDBM206092

E3L008372
Internal ID: BDB008372
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB008372/BDB008372.sdf
Basic Properties
Compound ID
E3L008372
Internal ID
BDB008372
Molecular formula
C26H27N7O2
Molecular weight
469.549000
Exact mass
469.222623
XLogP
3.4090
TPSA
117.6500
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 450.00000000 nM
1 activity record(s) imported
InChIKey
CEOQQVRJCFJERM-UHFFFAOYSA-N
SMILES
NCC1CCN(c2cc(C(=O)Nc3ccccc3)ccc2NC(=O)c2cnn3cccnc23)CC1
Aliases
BDBM206092 (preferred) N-[2-[4-(aminomethyl)piperidin-1-yl]-4-(phenylcarbamoyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (source_name) BDBM206092 (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:BDBM206092 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM206092 Open - 10.7270/Q2XG9PZ2
PubChem CID66665089 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCC1CCN(c2cc(C(=O)Nc3ccccc3)ccc2NC(=O)c2cnn3cccnc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008372/BDB008372.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008372/BDB008372.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008372/BDB008372.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008372/BDB008372.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008372/BDB008372.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM206092 IC50 450 nM Moderate DOI: 10.7270/Q2XG9PZ2 1