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BDBM588181

E3L029355
Internal ID: BDB029355
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB029355/BDB029355.sdf
Basic Properties
Compound ID
E3L029355
Internal ID
BDB029355
Molecular formula
C26H29N7O
Molecular weight
455.566000
Exact mass
455.243359
XLogP
4.4975
TPSA
91.7300
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 7.00000000 nM
1 activity record(s) imported
InChIKey
KLAHVJUJQYVKPO-UHFFFAOYSA-N
SMILES
CC(C)N1CCC(c2cc(NC(=O)c3cccc(-c4ccn[nH]4)c3)n(-c3ccccn3)n2)CC1
Aliases
BDBM588181 (preferred) N-[3-(1-propan-2-ylpiperidin-4-yl)-1-pyridin-2-ylpyrazol-5-yl]-3-(1H-pyrazol-5-yl)benzamide (source_name) BDBM588181 (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:BDBM588181 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM588181 Open - 10.7270/Q2DB85PV
PubChem CID166637167 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N1CCC(c2cc(NC(=O)c3cccc(-c4ccn[nH]4)c3)n(-c3ccccn3)n2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029355/BDB029355.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029355/BDB029355.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029355/BDB029355.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029355/BDB029355.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029355/BDB029355.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM588181 IC50 7 nM Very high DOI: 10.7270/Q2DB85PV 1