< Back to small molecule database

BDBM271373

E3L012476
Internal ID: BDB012476
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB012476/BDB012476.sdf
Basic Properties
Compound ID
E3L012476
Internal ID
BDB012476
Molecular formula
C26H23N7O2
Molecular weight
465.517000
Exact mass
465.191323
XLogP
3.3875
TPSA
99.6300
HBA / HBD
5 / 1
Rotatable bonds
0
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
XSSXUEALEQDOGI-UHFFFAOYSA-N
SMILES
Cc1nn2c(C)c1-c1ccc(=O)n(n1)Cc1cccc(c1)C(=O)Nc1nc3ccccc3n1CC2
Aliases
BDBM271373 (preferred) 3,31-Dimethyl-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) BDBM271373 (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:BDBM271373 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM271373 Open - 10.7270/Q2NV9M8K
PubChem CID136213960 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn2c(C)c1-c1ccc(=O)n(n1)Cc1cccc(c1)C(=O)Nc1nc3ccccc3n1CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012476/BDB012476.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012476/BDB012476.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012476/BDB012476.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012476/BDB012476.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012476/BDB012476.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM271373 IC50 550 nM Moderate DOI: 10.7270/Q2NV9M8K 1