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BDBM588180

E3L029354
Internal ID: BDB029354
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB029354/BDB029354.sdf
Basic Properties
Compound ID
E3L029354
Internal ID
BDB029354
Molecular formula
C45H47N9O7
Molecular weight
825.927000
Exact mass
825.359845
XLogP
5.8266
TPSA
201.5800
HBA / HBD
10 / 3
Rotatable bonds
16
Heavy atoms / rings
61 / 8
Activity summary
IC50 unknown 212.00000000 nM
1 activity record(s) imported
InChIKey
CRSHGUZUNKJVIT-UHFFFAOYSA-N
SMILES
O=C1CCC(N2C(=O)c3cccc(OCCCCCCCCC(=O)N4CCC(c5cnn(-c6ccccn6)c5NC(=O)c5cccc(-c6cc[nH]c6)n5)CC4)c3C2=O)C(=O)N1
Aliases
BDBM588180 (preferred) N-[4-[1-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanoyl]piperidin-4-yl]-1-pyridin-2-ylpyrazol-5-yl]-6-(1H-pyrrol-3-yl)pyridine-2-carboxamide (source_name) BDBM588180 (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:BDBM588180 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM588180 Open - 10.7270/Q2DB85PV
PubChem CID166637166 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2C(=O)c3cccc(OCCCCCCCCC(=O)N4CCC(c5cnn(-c6ccccn6)c5NC(=O)c5cccc(-c6cc[nH]c6)n5)CC4)c3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029354/BDB029354.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029354/BDB029354.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029354/BDB029354.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029354/BDB029354.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029354/BDB029354.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM588180 IC50 212 nM Moderate DOI: 10.7270/Q2DB85PV 1