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BDBM206136

E3L008395
Internal ID: BDB008395
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB008395/BDB008395.sdf
Basic Properties
Compound ID
E3L008395
Internal ID
BDB008395
Molecular formula
C19H19ClN4O2S
Molecular weight
402.907000
Exact mass
402.091725
XLogP
3.8057
TPSA
78.3500
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 700.00000000 nM
1 activity record(s) imported
InChIKey
RAIGSWRYTFZVQJ-UHFFFAOYSA-N
SMILES
O=C(Nc1cc(Cl)ccc1N1CCC(CO)CC1)c1csc2cncnc12
Aliases
BDBM206136 (preferred) N-[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide (source_name) BDBM206136 (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:BDBM206136 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM206136 Open - 10.7270/Q2XG9PZ2
PubChem CID58056344 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cc(Cl)ccc1N1CCC(CO)CC1)c1csc2cncnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008395/BDB008395.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008395/BDB008395.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008395/BDB008395.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008395/BDB008395.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008395/BDB008395.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM206136 IC50 700 nM Moderate DOI: 10.7270/Q2XG9PZ2 1