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BDBM50514927

E3L058650
Internal ID: BDB058650
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB058650/BDB058650.sdf
Basic Properties
Compound ID
E3L058650
Internal ID
BDB058650
Molecular formula
C24H28N8O3
Molecular weight
476.541000
Exact mass
476.228437
XLogP
1.9032
TPSA
123.9100
HBA / HBD
8 / 3
Rotatable bonds
5
Heavy atoms / rings
35 / 6
Activity summary
Ki > 5500.00000000 nM
1 activity record(s) imported
InChIKey
ITGGDAFWYPNQHZ-UHFFFAOYSA-N
SMILES
O=C(Nc1cc2[nH]c(N3CCOCC3)nc2cc1N1CCC(CO)CC1)c1cnn2cccnc12
Aliases
BDBM50514927 (preferred) N-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-morpholin-4-yl-3H-benzimidazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (source_name) BDBM50514927 (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:BDBM50514927 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50514927 Open - 10.1021/acs.jmedchem.9b00439 PMID: 31082230
PubChem CID155527255 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cc2[nH]c(N3CCOCC3)nc2cc1N1CCC(CO)CC1)c1cnn2cccnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058650/BDB058650.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058650/BDB058650.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058650/BDB058650.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058650/BDB058650.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058650/BDB058650.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50514927 Ki >5500 nM Low DOI: 10.1021/acs.jmedchem.9b00439
PMID: 31082230 		1