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BDBM621103

E3L031073
Internal ID: BDB031073
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB031073/BDB031073.sdf
Basic Properties
Compound ID
E3L031073
Internal ID
BDB031073
Molecular formula
C21H22FN7O
Molecular weight
407.453000
Exact mass
407.186987
XLogP
2.0109
TPSA
92.3000
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 18.00000000 nM
1 activity record(s) imported
InChIKey
JGNYWVKGPUWQDG-WMZOPIPTSA-N
SMILES
Cn1cc(-c2cn3c(-c4cccc(N[C@H]5CNC[C@@H]5F)n4)cnc3cc2CO)cn1
Aliases
BDBM621103 (preferred) [3-[6-[[(3S,4S)-4-fluoropyrrolidin-3-yl]amino]-2-pyridinyl]-6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-7-yl]methanol (source_name) BDBM621103 (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:BDBM621103 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621103 Open - 10.7270/Q2QF8Z1P
PubChem CID169074463 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cn3c(-c4cccc(N[C@H]5CNC[C@@H]5F)n4)cnc3cc2CO)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031073/BDB031073.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031073/BDB031073.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031073/BDB031073.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031073/BDB031073.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031073/BDB031073.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM621103 IC50 18 nM High DOI: 10.7270/Q2QF8Z1P 1