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BDBM50536679

E3L059780
Internal ID: BDB059780
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB059780/BDB059780.sdf
Basic Properties
Compound ID
E3L059780
Internal ID
BDB059780
Molecular formula
C21H23N7OS
Molecular weight
421.530000
Exact mass
421.168479
XLogP
2.8580
TPSA
103.1300
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 9.00000000 nM
1 activity record(s) imported
InChIKey
LYADGAGFYYXXIO-ZWKOTPCHSA-N
SMILES
Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
Aliases
BDBM50536679 (preferred) N-[(1R,2S)-2-aminocyclohexyl]-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide (source_name) BDBM50536679 (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:BDBM50536679 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50536679 Open - 10.1016/j.bmcl.2016.02.003 PMID: 27491711
PubChem CID59603842 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059780/BDB059780.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059780/BDB059780.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059780/BDB059780.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059780/BDB059780.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059780/BDB059780.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50536679 IC50 9 nM Very high DOI: 10.1016/j.bmcl.2016.02.003
PMID: 27491711 		1