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BDBM206151

E3L008400
Internal ID: BDB008400
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB008400/BDB008400.sdf
Basic Properties
Compound ID
E3L008400
Internal ID
BDB008400
Molecular formula
C19H20ClN5OS
Molecular weight
401.923000
Exact mass
401.107709
XLogP
3.7721
TPSA
84.1400
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 800.00000000 nM
1 activity record(s) imported
InChIKey
GHAHLIVGSBTTLD-UHFFFAOYSA-N
SMILES
NCC1CCN(c2ccc(Cl)cc2NC(=O)c2csc3cncnc23)CC1
Aliases
BDBM206151 (preferred) Thieno[3,2-d]pyrimidine-7-carboxylic acid [2-(4-aminomethyl-piperidin-1-yl)-5-chloro-phenyl]-amide (source_name) BDBM206151 (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:BDBM206151 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM206151 Open - 10.7270/Q2XG9PZ2
PubChem CID58056230 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCC1CCN(c2ccc(Cl)cc2NC(=O)c2csc3cncnc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008400/BDB008400.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008400/BDB008400.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008400/BDB008400.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008400/BDB008400.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008400/BDB008400.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM206151 IC50 800 nM Moderate DOI: 10.7270/Q2XG9PZ2 1