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BDBM348058

E3L016102
Internal ID: BDB016102
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB016102/BDB016102.sdf
Basic Properties
Compound ID
E3L016102
Internal ID
BDB016102
Molecular formula
C25H26N8O
Molecular weight
454.538000
Exact mass
454.222957
XLogP
3.1677
TPSA
102.5500
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 7
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
NBADYOMKUPUIOZ-UHFFFAOYSA-N
SMILES
CC(=O)NC12CC(Nc3nc(-c4cccc(-c5cnn(C)c5)c4)ncc3-c3cnn(C)c3)(C1)C2
Aliases
BDBM348058 (preferred) N-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide (source_name) BDBM348058 (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:BDBM348058 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM348058 Open - 10.7270/Q29S1T4F
PubChem CID121360835 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NC12CC(Nc3nc(-c4cccc(-c5cnn(C)c5)c4)ncc3-c3cnn(C)c3)(C1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016102/BDB016102.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016102/BDB016102.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016102/BDB016102.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016102/BDB016102.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016102/BDB016102.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM348058 IC50 <100 nM High DOI: 10.7270/Q29S1T4F 1