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BDBM347920

E3L015964
Internal ID: BDB015964
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB015964/BDB015964.sdf
Basic Properties
Compound ID
E3L015964
Internal ID
BDB015964
Molecular formula
C24H28N8O
Molecular weight
444.543000
Exact mass
444.238608
XLogP
2.3269
TPSA
105.7100
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
RCWDLUNSANAZGF-XMSQKQJNSA-N
SMILES
Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC[C@H]4CCNC[C@H]4O)n3)c2)cn1
Aliases
BDBM347920 (preferred) (3S,4R)-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-3-ol (source_name) BDBM347920 (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:BDBM347920 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM347920 Open - 10.7270/Q29S1T4F
PubChem CID121357829 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC[C@H]4CCNC[C@H]4O)n3)c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015964/BDB015964.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015964/BDB015964.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015964/BDB015964.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015964/BDB015964.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015964/BDB015964.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM347920 IC50 >5000 nM Low DOI: 10.7270/Q29S1T4F 1