< Back to small molecule database

BDBM50040732

E3L044777
Internal ID: BDB044777
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB044777/BDB044777.sdf
Basic Properties
Compound ID
E3L044777
Internal ID
BDB044777
Molecular formula
C24H19N7O2
Molecular weight
437.463000
Exact mass
437.160023
XLogP
2.7707
TPSA
99.6300
HBA / HBD
5 / 1
Rotatable bonds
0
Heavy atoms / rings
33 / 6
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
SFYDCYGYGAGMLV-UHFFFAOYSA-N
SMILES
O=C1Nc2nc3ccccc3n2CCn2cc(cn2)-c2ccc(=O)n(n2)Cc2cccc1c2
Aliases
BDBM50040732 (preferred) 4,5,8,15,17,25,29-Heptazahexacyclo[23.3.1.12,5.119,23.08,16.09,14]hentriaconta-1(29),2(31),3,9,11,13,15,19,21,23(30),27-undecaene-18,26-dione (source_name) BDBM50040732 (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:BDBM50040732 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50040732 Open - 10.7270/Q2NV9M8K; 10.1021/jm5016044 PMID: 25479567
PubChem CID136074298 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2nc3ccccc3n2CCn2cc(cn2)-c2ccc(=O)n(n2)Cc2cccc1c2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044777/BDB044777.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044777/BDB044777.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044777/BDB044777.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044777/BDB044777.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044777/BDB044777.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50040732 IC50 <100 nM High DOI: 10.1021/jm5016044
PMID: 25479567 		1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50040732 IC50 <100 nM High DOI: 10.7270/Q2NV9M8K 1