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BDBM286212

E3L012990
Internal ID: BDB012990
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB012990/BDB012990.sdf
Basic Properties
Compound ID
E3L012990
Internal ID
BDB012990
Molecular formula
C29H26N6O4
Molecular weight
522.565000
Exact mass
522.201553
XLogP
4.4337
TPSA
131.8600
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
SAUILKCYRLFCSW-UHFFFAOYSA-N
SMILES
CC(C)(C)C(=O)Oc1ccc2[nH]c(NC(=O)c3cccc(Cn4nc(-c5cccnc5)ccc4=O)c3)nc2c1
Aliases
BDBM286212 (preferred) 2,2-Dimethyl-propionic acid 2-[3-(6-oxo-3-pyridin-3-yl-6H-pyridazin-1-ylmethyl)-benzoylamino]-1H-benzoimidazol-5-yl ester (source_name) BDBM286212 (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:BDBM286212 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM286212 Open - 10.7270/Q29W0HJR
PubChem CID77847375 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)C(=O)Oc1ccc2[nH]c(NC(=O)c3cccc(Cn4nc(-c5cccnc5)ccc4=O)c3)nc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012990/BDB012990.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012990/BDB012990.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012990/BDB012990.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012990/BDB012990.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012990/BDB012990.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM286212 IC50 550 nM Moderate DOI: 10.7270/Q29W0HJR 1