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BDBM50515374

E3L058690
Internal ID: BDB058690
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB058690/BDB058690.sdf
Basic Properties
Compound ID
E3L058690
Internal ID
BDB058690
Molecular formula
C16H16BrN3O4
Molecular weight
394.225000
Exact mass
393.032418
XLogP
1.7622
TPSA
103.5400
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
IPUGCJLTEYLCFC-QMMMGPOBSA-N
SMILES
COc1cc2c(OC[C@@H]3CCC(=O)N3)ncc(Br)c2cc1C(N)=O
Aliases
BDBM50515374 (preferred) 4-bromo-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide (source_name) BDBM50515374 (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:BDBM50515374 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50515374 Open - 10.1021/acsmedchemlett.9b00219 PMID: 31312412
PubChem CID155548286 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(OC[C@@H]3CCC(=O)N3)ncc(Br)c2cc1C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058690/BDB058690.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058690/BDB058690.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058690/BDB058690.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058690/BDB058690.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058690/BDB058690.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50515374 IC50 >10000 nM Low DOI: 10.1021/acsmedchemlett.9b00219
PMID: 31312412 		1