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BDBM206134

E3L008394
Internal ID: BDB008394
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB008394/BDB008394.sdf
Basic Properties
Compound ID
E3L008394
Internal ID
BDB008394
Molecular formula
C20H19N5O4S
Molecular weight
425.470000
Exact mass
425.115775
XLogP
2.2655
TPSA
129.4900
HBA / HBD
9 / 4
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 608.00000000 nM
1 activity record(s) imported
InChIKey
BKDJJDIXKRUBLT-UHFFFAOYSA-N
SMILES
COc1cc2ncccc2cc1NC(=O)c1csc2cnc(NCC(O)CO)nc12
Aliases
BDBM206134 (preferred) 2-(2,3-dihydroxypropylamino)-N-(7-methoxyquinolin-6-yl)thieno[3,2-d]pyrimidine-7-carboxamide (source_name) BDBM206134 (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:BDBM206134 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM206134 Open - 10.7270/Q2XG9PZ2
PubChem CID58056292 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2ncccc2cc1NC(=O)c1csc2cnc(NCC(O)CO)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008394/BDB008394.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008394/BDB008394.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008394/BDB008394.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008394/BDB008394.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008394/BDB008394.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM206134 IC50 608 nM Moderate DOI: 10.7270/Q2XG9PZ2 1