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BDBM355845

E3L016522
Internal ID: BDB016522
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB016522/BDB016522.sdf
Basic Properties
Compound ID
E3L016522
Internal ID
BDB016522
Molecular formula
C20H23N7O4
Molecular weight
425.449000
Exact mass
425.181152
XLogP
0.1763
TPSA
147.1900
HBA / HBD
7 / 4
Rotatable bonds
0
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 550.00000000 nM
2 activity record(s) imported
InChIKey
FVYUSYCCSKFISZ-UHFFFAOYSA-N
SMILES
Cn1cc2c(n1)C(=O)NCC(O)C(O)CCCn1cc(cn1)-c1cccc(n1)C(=O)N2
Aliases
BDBM355845 (preferred) 9,10-Dihydroxy-16-methyl-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) BDBM355845 (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:BDBM355845 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM355845 Open - 10.7270/Q2CZ39FC
PubChem CID122472106 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc2c(n1)C(=O)NCC(O)C(O)CCCn1cc(cn1)-c1cccc(n1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016522/BDB016522.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016522/BDB016522.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016522/BDB016522.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016522/BDB016522.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016522/BDB016522.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM355845 IC50 550 nM Moderate DOI: 10.7270/Q2CZ39FC 2 source records