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BDBM621141

E3L031111
Internal ID: BDB031111
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB031111/BDB031111.sdf
Basic Properties
Compound ID
E3L031111
Internal ID
BDB031111
Molecular formula
C20H21F4N5O2
Molecular weight
439.413000
Exact mass
439.163138
XLogP
2.3802
TPSA
94.7100
HBA / HBD
6 / 4
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 0.70000000 nM
1 activity record(s) imported
InChIKey
XBMMPGPTZWUPAP-PIAVTGDYSA-N
SMILES
CC(O)(c1cn2c(-c3cccc(N[C@@H]4CNC[C@H]4F)n3)cnc2cc1CO)C(F)(F)F
Aliases
BDBM621141 (preferred) 1,1,1-trifluoro-2-[3-[6-[[(3R,4R)-4-fluoropyrrolidin-3-yl]amino]-2-pyridinyl]-7-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]propan-2-ol (source_name) BDBM621141 (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:BDBM621141 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621141 Open - 10.7270/Q2QF8Z1P
PubChem CID169429063 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(O)(c1cn2c(-c3cccc(N[C@@H]4CNC[C@H]4F)n3)cnc2cc1CO)C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031111/BDB031111.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031111/BDB031111.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031111/BDB031111.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031111/BDB031111.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031111/BDB031111.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM621141 IC50 0.7 nM Very high DOI: 10.7270/Q2QF8Z1P 1