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Jnk-IN-7

E3L003787
Internal ID: BDB003787
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB003787/BDB003787.sdf
Basic Properties
Compound ID
E3L003787
Internal ID
BDB003787
Molecular formula
C28H27N7O2
Molecular weight
493.571000
Exact mass
493.222623
XLogP
4.5908
TPSA
112.1400
HBA / HBD
7 / 3
Rotatable bonds
9
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
RADRIIWGHYFWPP-WEVVVXLNSA-N
SMILES
CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4cccnc4)n3)cc2)c1
Aliases
BDBM86632 (preferred) Jnk-IN-7 (source_name) BDBM86632 (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:BDBM86632 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM86632 Open - 10.1021/acsmedchemlett.0c00378 PMID: 33214835
PubChem CID57340685 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4cccnc4)n3)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003787/BDB003787.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003787/BDB003787.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003787/BDB003787.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003787/BDB003787.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003787/BDB003787.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM86632 IC50 14 nM High DOI: 10.1021/acsmedchemlett.0c00378
PMID: 33214835 		1