< Back to small molecule database

BDBM206101

E3L008379
Internal ID: BDB008379
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB008379/BDB008379.sdf
Basic Properties
Compound ID
E3L008379
Internal ID
BDB008379
Molecular formula
C22H22N6OS
Molecular weight
418.526000
Exact mass
418.157580
XLogP
3.6669
TPSA
97.0300
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 850.00000000 nM
1 activity record(s) imported
InChIKey
IYZWULIJOWJSKT-UHFFFAOYSA-N
SMILES
NCC1CCN(c2cc3ncccc3cc2NC(=O)c2csc3cncnc23)CC1
Aliases
BDBM206101 (preferred) N-[7-[4-(aminomethyl)piperidin-1-yl]quinolin-6-yl]thieno[3,2-d]pyrimidine-7-carboxamide (source_name) BDBM206101 (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:BDBM206101 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM206101 Open - 10.7270/Q2XG9PZ2
PubChem CID58056263 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCC1CCN(c2cc3ncccc3cc2NC(=O)c2csc3cncnc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008379/BDB008379.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008379/BDB008379.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008379/BDB008379.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008379/BDB008379.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008379/BDB008379.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM206101 IC50 850 nM Moderate DOI: 10.7270/Q2XG9PZ2 1