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BDBM649900

E3L032119
Internal ID: BDB032119
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB032119/BDB032119.sdf
Basic Properties
Compound ID
E3L032119
Internal ID
BDB032119
Molecular formula
C25H26N6O3
Molecular weight
458.522000
Exact mass
458.206639
XLogP
3.5235
TPSA
128.8700
HBA / HBD
5 / 4
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 68.00000000 nM
1 activity record(s) imported
InChIKey
ZOWPEOJZGGYVMH-QFBILLFUSA-N
SMILES
C=CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2ccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)cc2)C1
Aliases
BDBM649900 (preferred) N-[4-[[(1S,3R)-3-(prop-2-enoylamino)cyclohexanecarbonyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide (source_name) BDBM649900 (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:BDBM649900 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM649900 Open - 10.7270/Q21V5K5Q
PubChem CID156867589 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2ccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)cc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032119/BDB032119.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032119/BDB032119.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032119/BDB032119.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032119/BDB032119.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032119/BDB032119.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM649900 IC50 68 nM High DOI: 10.7270/Q21V5K5Q 1