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BDBM50514928

E3L058651
Internal ID: BDB058651
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB058651/BDB058651.sdf
Basic Properties
Compound ID
E3L058651
Internal ID
BDB058651
Molecular formula
C26H32N8O3
Molecular weight
504.595000
Exact mass
504.259737
XLogP
2.3965
TPSA
113.0500
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
37 / 6
Activity summary
Ki > 10000.00000000 nM
1 activity record(s) imported
InChIKey
PMTMCJMJTZAGJH-UHFFFAOYSA-N
SMILES
CCn1c(N2CCOCC2)nc2cc(N3CCC(CO)CC3)c(NC(=O)c3cnn4cccnc34)cc21
Aliases
BDBM50514928 (preferred) N-[3-ethyl-6-[4-(hydroxymethyl)piperidin-1-yl]-2-morpholin-4-ylbenzimidazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (source_name) BDBM50514928 (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:BDBM50514928 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50514928 Open - 10.1021/acs.jmedchem.9b00439 PMID: 31082230
PubChem CID155511560 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1c(N2CCOCC2)nc2cc(N3CCC(CO)CC3)c(NC(=O)c3cnn4cccnc34)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058651/BDB058651.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058651/BDB058651.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058651/BDB058651.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058651/BDB058651.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058651/BDB058651.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50514928 Ki >10000 nM Low DOI: 10.1021/acs.jmedchem.9b00439
PMID: 31082230 		1