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BDBM206131

E3L008393
Internal ID: BDB008393
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB008393/BDB008393.sdf
Basic Properties
Compound ID
E3L008393
Internal ID
BDB008393
Molecular formula
C19H20ClN5O2
Molecular weight
385.855000
Exact mass
385.130553
XLogP
2.8421
TPSA
82.7600
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 897.00000000 nM
1 activity record(s) imported
InChIKey
FKNJKNHEBUMLTR-UHFFFAOYSA-N
SMILES
CC(O)C1CCN(c2ccc(Cl)cc2NC(=O)c2cnn3cccnc23)C1
Aliases
BDBM206131 (preferred) N-[5-chloro-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (source_name) BDBM206131 (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:BDBM206131 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM206131 Open - 10.7270/Q2XG9PZ2
PubChem CID58056170 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(O)C1CCN(c2ccc(Cl)cc2NC(=O)c2cnn3cccnc23)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008393/BDB008393.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008393/BDB008393.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008393/BDB008393.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008393/BDB008393.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008393/BDB008393.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM206131 IC50 897 nM Moderate DOI: 10.7270/Q2XG9PZ2 1