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BDBM355817

E3L016495
Internal ID: BDB016495
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB016495/BDB016495.sdf
Basic Properties
Compound ID
E3L016495
Internal ID
BDB016495
Molecular formula
C18H19N7O2
Molecular weight
365.397000
Exact mass
365.160023
XLogP
1.4545
TPSA
106.7300
HBA / HBD
5 / 2
Rotatable bonds
0
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 550.00000000 nM
2 activity record(s) imported
InChIKey
WHFKPHNLHTXXRK-UHFFFAOYSA-N
SMILES
Cn1cc2c(n1)C(=O)NCCCCn1cc(cn1)-c1cccc(n1)C(=O)N2
Aliases
BDBM355817 (preferred) 14-Methyl-4,5,10,13,14,17,23-heptazatetracyclo[17.3.1.12,5.012,16]tetracosa-1(23),2(24),3,12,15,19,21-heptaene-11,18-dione (source_name) BDBM355817 (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:BDBM355817 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM355817 Open - 10.7270/Q2CZ39FC
PubChem CID122472074 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc2c(n1)C(=O)NCCCCn1cc(cn1)-c1cccc(n1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016495/BDB016495.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016495/BDB016495.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016495/BDB016495.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016495/BDB016495.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016495/BDB016495.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM355817 IC50 3000 nM Low DOI: 10.7270/Q2CZ39FC 1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM355817 IC50 550 nM Moderate DOI: 10.7270/Q2CZ39FC 1