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BDBM318825

E3L014086
Internal ID: BDB014086
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB014086/BDB014086.sdf
Basic Properties
Compound ID
E3L014086
Internal ID
BDB014086
Molecular formula
C22H20N8O3
Molecular weight
444.455000
Exact mass
444.165837
XLogP
0.8843
TPSA
128.7300
HBA / HBD
6 / 2
Rotatable bonds
0
Heavy atoms / rings
33 / 5
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
WGAIHKWWBXYAKM-UHFFFAOYSA-N
SMILES
Cn1cc2c(n1)C(=O)NCCn1cc(cn1)-c1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2
Aliases
BDBM318825 (preferred) 12-Methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione (source_name) BDBM318825 (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:BDBM318825 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM318825 Open - 10.7270/Q2DF6T92; 10.7270/Q2SN0CCS
PubChem CID122470005 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc2c(n1)C(=O)NCCn1cc(cn1)-c1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014086/BDB014086.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014086/BDB014086.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014086/BDB014086.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014086/BDB014086.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014086/BDB014086.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM318825 IC50 <100 nM High DOI: 10.7270/Q2SN0CCS 1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM318825 IC50 <100 nM High DOI: 10.7270/Q2DF6T92 1