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BDBM355822

E3L016499
Internal ID: BDB016499
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB016499/BDB016499.sdf
Basic Properties
Compound ID
E3L016499
Internal ID
BDB016499
Molecular formula
C21H24N8O3
Molecular weight
436.476000
Exact mass
436.197137
XLogP
0.3751
TPSA
119.2000
HBA / HBD
7 / 2
Rotatable bonds
0
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 3000.00000000 nM
1 activity record(s) imported
InChIKey
SYYKHBVMTZVZNX-UHFFFAOYSA-N
SMILES
Cn1cc2c(n1)C(=O)NCC1CN(CCO1)CCn1cc(cn1)-c1cccc(n1)C(=O)N2
Aliases
BDBM355822 (preferred) 18-Methyl-11-oxa-4,5,8,14,17,18,21,27-octazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione (source_name) BDBM355822 (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:BDBM355822 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM355822 Open - 10.7270/Q2CZ39FC
PubChem CID122472080 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc2c(n1)C(=O)NCC1CN(CCO1)CCn1cc(cn1)-c1cccc(n1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016499/BDB016499.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016499/BDB016499.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016499/BDB016499.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016499/BDB016499.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016499/BDB016499.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM355822 IC50 3000 nM Low DOI: 10.7270/Q2CZ39FC 1