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BDBM621140

E3L031110
Internal ID: BDB031110
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB031110/BDB031110.sdf
Basic Properties
Compound ID
E3L031110
Internal ID
BDB031110
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 8.00000000 nM
1 activity record(s) imported
InChIKey
XBMMPGPTZWUPAP-MEFJIFBHSA-N
SMILES
CC(O)(c1cn2c(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)cnc2cc1CO)C(F)(F)F
Aliases
BDBM621140 (preferred) 1,1,1-trifluoro-2-[3-[6-[[(3S,4S)-4-fluoropyrrolidin-3-yl]amino]-2-pyridinyl]-7-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]propan-2-ol (source_name) BDBM621140 (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:BDBM621140 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621140 Open - 10.7270/Q2QF8Z1P
PubChem CID169074465 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/BDB031110/BDB031110.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031110/BDB031110.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031110/BDB031110.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031110/BDB031110.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031110/BDB031110.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM621140 IC50 8 nM Very high DOI: 10.7270/Q2QF8Z1P 1