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BDBM206112

E3L008388
Internal ID: BDB008388
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB008388/BDB008388.sdf
Basic Properties
Compound ID
E3L008388
Internal ID
BDB008388
Molecular formula
C19H21ClN6O
Molecular weight
384.871000
Exact mass
384.146537
XLogP
2.8101
TPSA
88.5500
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 463.00000000 nM
2 activity record(s) imported
InChIKey
ITDPQZHRPNERLI-UHFFFAOYSA-N
SMILES
NCC1CCN(c2ccc(Cl)cc2NC(=O)c2cnn3cccnc23)CC1
Aliases
BDBM206112 (preferred) N-[2-[4-(aminomethyl)piperidin-1-yl]-5-chlorophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (source_name) BDBM206112 (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:BDBM206112 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM206112 Open - 10.7270/Q2XG9PZ2
PubChem CID58056122 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCC1CCN(c2ccc(Cl)cc2NC(=O)c2cnn3cccnc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008388/BDB008388.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008388/BDB008388.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008388/BDB008388.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008388/BDB008388.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008388/BDB008388.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM206112 IC50 463 nM Moderate DOI: 10.7270/Q2XG9PZ2 1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM206112 IC50 920 nM Moderate DOI: 10.7270/Q2XG9PZ2 1