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BDBM206103

E3L008381
Internal ID: BDB008381
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB008381/BDB008381.sdf
Basic Properties
Compound ID
E3L008381
Internal ID
BDB008381
Molecular formula
C19H20ClN5O3
Molecular weight
401.854000
Exact mass
401.125467
XLogP
2.5493
TPSA
102.9900
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 836.00000000 nM
1 activity record(s) imported
InChIKey
VJDQIINVHIBHNW-UHFFFAOYSA-N
SMILES
O=C(Nc1cc(Cl)ccc1N1CCC(CO)CC1)c1cnn2cc(O)cnc12
Aliases
BDBM206103 (preferred) N-[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-6-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxamide (source_name) BDBM206103 (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:BDBM206103 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM206103 Open - 10.7270/Q2XG9PZ2
PubChem CID58056163 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cc(Cl)ccc1N1CCC(CO)CC1)c1cnn2cc(O)cnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008381/BDB008381.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008381/BDB008381.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008381/BDB008381.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008381/BDB008381.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008381/BDB008381.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM206103 IC50 836 nM Moderate DOI: 10.7270/Q2XG9PZ2 1