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BDBM50373415

E3L054346
Internal ID: BDB054346
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB054346/BDB054346.sdf
Basic Properties
Compound ID
E3L054346
Internal ID
BDB054346
Molecular formula
C20H21N5O3
Molecular weight
379.420000
Exact mass
379.164440
XLogP
2.5692
TPSA
92.3700
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 9.00000000 nM
2 activity record(s) imported
InChIKey
RAFFLDOJXQAJPF-UHFFFAOYSA-N
SMILES
COc1cc(N2CCOCC2)ccc1NC(=O)c1cccc(-c2cc[nH]n2)n1
Aliases
BDBM50373415 (preferred) N-[2-methoxy-4-(morpholin-4-yl)phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide (source_name) BDBM50373415 (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:BDBM50373415 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50373415 Open - 10.1021/acsmedchemlett.0c00378; 10.1021/acs.jmedchem.1c00103 PMID: 33214835; 34279092
PubChem CID44449334 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(N2CCOCC2)ccc1NC(=O)c1cccc(-c2cc[nH]n2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054346/BDB054346.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054346/BDB054346.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054346/BDB054346.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054346/BDB054346.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054346/BDB054346.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50373415 IC50 9 nM Very high DOI: 10.1021/acsmedchemlett.0c00378
PMID: 33214835 		1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50373415 IC50 23 nM High DOI: 10.1021/acs.jmedchem.1c00103
PMID: 34279092 		1