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BDBM206140

E3L008397
Internal ID: BDB008397
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB008397/BDB008397.sdf
Basic Properties
Compound ID
E3L008397
Internal ID
BDB008397
Molecular formula
C16H16ClN5O2S
Molecular weight
377.857000
Exact mass
377.071323
XLogP
2.9762
TPSA
102.1600
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 813.00000000 nM
1 activity record(s) imported
InChIKey
UIEHXCCYHAUOFD-UHFFFAOYSA-N
SMILES
COc1ccc(Cl)cc1NC(=O)c1csc2cnc(NCCN)nc12
Aliases
BDBM206140 (preferred) 2-(2-aminoethylamino)-N-(5-chloro-2-methoxyphenyl)thieno[3,2-d]pyrimidine-7-carboxamide (source_name) BDBM206140 (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:BDBM206140 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM206140 Open - 10.7270/Q2XG9PZ2
PubChem CID66664716 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Cl)cc1NC(=O)c1csc2cnc(NCCN)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008397/BDB008397.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008397/BDB008397.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008397/BDB008397.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008397/BDB008397.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008397/BDB008397.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM206140 IC50 813 nM Moderate DOI: 10.7270/Q2XG9PZ2 1