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BDBM355831

E3L016508
Internal ID: BDB016508
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB016508/BDB016508.sdf
Basic Properties
Compound ID
E3L016508
Internal ID
BDB016508
Molecular formula
C24H30N8O2
Molecular weight
462.558000
Exact mass
462.249172
XLogP
2.6222
TPSA
118.7600
HBA / HBD
6 / 3
Rotatable bonds
1
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
QSIQLKCEMDYCNP-UHFFFAOYSA-N
SMILES
O=C1Nc2cn(C3CCNCC3)nc2C(=O)NCCCCCCn2cc(cn2)-c2cccc1n2
Aliases
BDBM355831 (preferred) 16-(Piperidin-4-yl)-4,5,12,15,16,19,25-heptaazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(24),2(26),3,14,17,21(25),22-heptaene-13,20-dione (source_name) BDBM355831 (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:BDBM355831 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM355831 Open - 10.7270/Q2CZ39FC
PubChem CID122472085 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2cn(C3CCNCC3)nc2C(=O)NCCCCCCn2cc(cn2)-c2cccc1n2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016508/BDB016508.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016508/BDB016508.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016508/BDB016508.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016508/BDB016508.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016508/BDB016508.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM355831 IC50 550 nM Moderate DOI: 10.7270/Q2CZ39FC 1