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BDBM621106

E3L031076
Internal ID: BDB031076
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB031076/BDB031076.sdf
Basic Properties
Compound ID
E3L031076
Internal ID
BDB031076
Molecular formula
C25H28F3N7O2
Molecular weight
515.540000
Exact mass
515.225658
XLogP
3.6015
TPSA
101.5300
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 101.00000000 nM
1 activity record(s) imported
InChIKey
AKLWVZFHNFDHCQ-HKUYNNGSSA-N
SMILES
COc1cc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4C(F)(F)F)n3)n2cc1-c1cnn(CC(C)(C)O)c1
Aliases
BDBM621106 (preferred) 1-(4-(7-methoxy-3-(6-(((3R,4S)-4-(trifluoro-methyl)pyrrolidin-3-yl)-amino)pyridin-2-yl)-imidazo[1,2-a]pyridin-6-yl)-1 H-pyrazol-1-yl)-2-methylpropan-2-ol (source_name) BDBM621106 (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:BDBM621106 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621106 Open - 10.7270/Q2QF8Z1P
PubChem CID166961617 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4C(F)(F)F)n3)n2cc1-c1cnn(CC(C)(C)O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031076/BDB031076.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031076/BDB031076.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031076/BDB031076.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031076/BDB031076.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031076/BDB031076.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM621106 IC50 101 nM Moderate DOI: 10.7270/Q2QF8Z1P 1