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BDBM621084

E3L031054
Internal ID: BDB031054
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB031054/BDB031054.sdf
Basic Properties
Compound ID
E3L031054
Internal ID
BDB031054
Molecular formula
C19H22FN5O
Molecular weight
355.417000
Exact mass
355.180839
XLogP
2.3455
TPSA
74.4800
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 117.00000000 nM
1 activity record(s) imported
InChIKey
KPKVXBUKMZIGPN-ZFWWWQNUSA-N
SMILES
CC(C)(O)c1ccc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)n2c1
Aliases
BDBM621084 (preferred) 2-[3-[6-[[(3S,4S)-4-fluoropyrrolidin-3-yl]amino]-2-pyridinyl]imidazo[1,2-a]pyridin-6-yl]propan-2-ol (source_name) BDBM621084 (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:BDBM621084 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621084 Open - 10.7270/Q2QF8Z1P
PubChem CID163718475 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(O)c1ccc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)n2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031054/BDB031054.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031054/BDB031054.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031054/BDB031054.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031054/BDB031054.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031054/BDB031054.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM621084 IC50 117 nM Moderate DOI: 10.7270/Q2QF8Z1P 1