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BDBM50246769

E3L049694
Internal ID: BDB049694
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB049694/BDB049694.sdf
Basic Properties
Compound ID
E3L049694
Internal ID
BDB049694
Molecular formula
C21H31N5O2
Molecular weight
385.512000
Exact mass
385.247775
XLogP
2.9072
TPSA
75.3000
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 23.00000000 nM
3 activity record(s) imported
InChIKey
DJVYXMINSBMUHH-UHFFFAOYSA-N
SMILES
c1nc(NC2CCC(N3CCOCC3)CC2)c2c(C3CCOCC3)c[nH]c2n1
Aliases
BDBM50246769 (preferred) N-(trans-4-Morpholinocyclohexyl)-5-(tetrahydro-2H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (source_name) BDBM50246769 (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:BDBM50246769 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50246769 Open - 10.1021/acs.jmedchem.7b01290; 10.1021/acs.jmedchem.0c01125 PMID: 29172502; 32803978
PubChem CID131839619 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1nc(NC2CCC(N3CCOCC3)CC2)c2c(C3CCOCC3)c[nH]c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049694/BDB049694.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049694/BDB049694.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049694/BDB049694.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049694/BDB049694.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049694/BDB049694.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50246769 IC50 23 nM High DOI: 10.1021/acs.jmedchem.7b01290
PMID: 29172502 		1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50246769 IC50 63 nM High DOI: 10.1021/acs.jmedchem.0c01125
PMID: 32803978 		1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50246769 Kd 26 nM High DOI: 10.1021/acs.jmedchem.7b01290
PMID: 29172502 		1