< Back to small molecule database

BDBM649902

E3L032121
Internal ID: BDB032121
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB032121/BDB032121.sdf
Basic Properties
Compound ID
E3L032121
Internal ID
BDB032121
Molecular formula
C23H23N7O3
Molecular weight
445.483000
Exact mass
445.186238
XLogP
2.4821
TPSA
132.9700
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
IAQIZJLJAOFQPG-OAHLLOKOSA-N
SMILES
C=CC(=O)N1CCC[C@@H](C(=O)Nc2ccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)nc2)C1
Aliases
BDBM649902 (preferred) N-[5-[[(3R)-1-prop-2-enoylpiperidine-3-carbonyl]amino]-2-pyridinyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide (source_name) BDBM649902 (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:BDBM649902 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM649902 Open - 10.7270/Q21V5K5Q
PubChem CID170687588 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)N1CCC[C@@H](C(=O)Nc2ccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)nc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032121/BDB032121.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032121/BDB032121.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032121/BDB032121.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032121/BDB032121.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032121/BDB032121.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM649902 IC50 12 nM High DOI: 10.7270/Q21V5K5Q 1