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Pf-06273340

E3L060415
Internal ID: BDB060415
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB060415/BDB060415.sdf
Basic Properties
Compound ID
E3L060415
Internal ID
BDB060415
Molecular formula
C23H22ClN7O3
Molecular weight
479.928000
Exact mass
479.147265
XLogP
2.5965
TPSA
148.9100
HBA / HBD
8 / 3
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 2500.00000000 nM
1 activity record(s) imported
InChIKey
BPIWZDNVMQQBQX-UHFFFAOYSA-N
SMILES
CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cn3)c2)c2cnc(N)nc21
Aliases
BDBM50550246 (preferred) Pf-06273340 (source_name) BDBM50550246 (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:BDBM50550246 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50550246 Open - 10.1021/acs.jmedchem.6b00850 PMID: 27766865
PubChem CID66571548 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cn3)c2)c2cnc(N)nc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060415/BDB060415.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060415/BDB060415.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060415/BDB060415.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060415/BDB060415.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060415/BDB060415.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50550246 IC50 2500 nM Low DOI: 10.1021/acs.jmedchem.6b00850
PMID: 27766865 		1