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BDBM355832

E3L016509
Internal ID: BDB016509
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB016509/BDB016509.sdf
Basic Properties
Compound ID
E3L016509
Internal ID
BDB016509
Molecular formula
C25H32N8O4S
Molecular weight
540.650000
Exact mass
540.226723
XLogP
2.2942
TPSA
144.1100
HBA / HBD
7 / 2
Rotatable bonds
2
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
DNKPCIXTLNUSBO-UHFFFAOYSA-N
SMILES
CS(=O)(=O)N1CCC(n2cc3c(n2)C(=O)NCCCCCCn2cc(cn2)-c2cccc(n2)C(=O)N3)CC1
Aliases
BDBM355832 (preferred) 16-(1-Methylsulfonylpiperidin-4-yl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione (source_name) BDBM355832 (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:BDBM355832 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM355832 Open - 10.7270/Q2CZ39FC
PubChem CID122472091 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)N1CCC(n2cc3c(n2)C(=O)NCCCCCCn2cc(cn2)-c2cccc(n2)C(=O)N3)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016509/BDB016509.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016509/BDB016509.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016509/BDB016509.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016509/BDB016509.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016509/BDB016509.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM355832 IC50 550 nM Moderate DOI: 10.7270/Q2CZ39FC 1