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BDBM649899

E3L032118
Internal ID: BDB032118
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB032118/BDB032118.sdf
Basic Properties
Compound ID
E3L032118
Internal ID
BDB032118
Molecular formula
C25H23N9O2
Molecular weight
481.520000
Exact mass
481.197471
XLogP
2.7270
TPSA
134.5800
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 27.00000000 nM
1 activity record(s) imported
InChIKey
NVVSLRYLJSILJU-UHFFFAOYSA-N
SMILES
C=CC(=O)N1CC2(CC(n3cc(-c4ccc(NC(=O)c5cccc(-c6ccn[nH]6)n5)nc4)nn3)C2)C1
Aliases
BDBM649899 (preferred) N-[5-[1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)triazol-4-yl]-2-pyridinyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide (source_name) BDBM649899 (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:BDBM649899 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM649899 Open - 10.7270/Q21V5K5Q
PubChem CID170687584 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)N1CC2(CC(n3cc(-c4ccc(NC(=O)c5cccc(-c6ccn[nH]6)n5)nc4)nn3)C2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032118/BDB032118.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032118/BDB032118.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032118/BDB032118.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032118/BDB032118.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032118/BDB032118.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM649899 IC50 27 nM High DOI: 10.7270/Q21V5K5Q 1