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BDBM621114

E3L031084
Internal ID: BDB031084
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB031084/BDB031084.sdf
Basic Properties
Compound ID
E3L031084
Internal ID
BDB031084
Molecular formula
C21H20F3N7O
Molecular weight
443.433000
Exact mass
443.168143
XLogP
3.3853
TPSA
81.3000
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 52.00000000 nM
1 activity record(s) imported
InChIKey
RKSPQOPBECGSGM-HOCLYGCPSA-N
SMILES
COc1cc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)n2cc1-c1cnn(C(F)F)c1
Aliases
BDBM621114 (preferred) 6-(6-(1-(difluoromethyl)-1H-pyrazol-4-yl)-7-methoxyimidazo[1,2-a]-pyridin-3-yl)-N-((3S,4S)-4-fluoropyrrolidin-3-yl)-pyridin-2-amine (source_name) BDBM621114 (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:BDBM621114 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621114 Open - 10.7270/Q2QF8Z1P
PubChem CID166961605 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]4F)n3)n2cc1-c1cnn(C(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031084/BDB031084.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031084/BDB031084.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031084/BDB031084.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031084/BDB031084.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031084/BDB031084.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM621114 IC50 52 nM High DOI: 10.7270/Q2QF8Z1P 1