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BDBM206124

E3L008391
Internal ID: BDB008391
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB008391/BDB008391.sdf
Basic Properties
Compound ID
E3L008391
Internal ID
BDB008391
Molecular formula
C21H25ClN6O2
Molecular weight
428.924000
Exact mass
428.172752
XLogP
3.1186
TPSA
86.0000
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 307.00000000 nM
1 activity record(s) imported
InChIKey
ZXPBSKBKOLENLI-UHFFFAOYSA-N
SMILES
CN(C)CC1CCN(c2ccc(Cl)cc2NC(=O)c2cnn3cc(O)cnc23)CC1
Aliases
BDBM206124 (preferred) N-[5-chloro-2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-6-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxamide (source_name) BDBM206124 (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:BDBM206124 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM206124 Open - 10.7270/Q2XG9PZ2
PubChem CID56646767 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CC1CCN(c2ccc(Cl)cc2NC(=O)c2cnn3cc(O)cnc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008391/BDB008391.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008391/BDB008391.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008391/BDB008391.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008391/BDB008391.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008391/BDB008391.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM206124 IC50 307 nM Moderate DOI: 10.7270/Q2XG9PZ2 1