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BDBM50040728

E3L044776
Internal ID: BDB044776
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB044776/BDB044776.sdf
Basic Properties
Compound ID
E3L044776
Internal ID
BDB044776
Molecular formula
C19H21ClN6O2
Molecular weight
400.870000
Exact mass
400.141452
XLogP
2.5157
TPSA
108.7800
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 55.00000000 nM
2 activity record(s) imported
InChIKey
BNVZRFQNZWYPQH-UHFFFAOYSA-N
SMILES
NCC1CCN(c2ccc(Cl)cc2NC(=O)c2cnn3cc(O)cnc23)CC1
Aliases
BDBM50040728 (preferred) N-{2-[4-(aminomethyl)piperidin-1-yl]-5-chlorophenyl}-6-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxamide (source_name) BDBM50040728 (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:BDBM50040728 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50040728 Open - 10.7270/Q2XG9PZ2; 10.1021/jm5016044 PMID: 25479567
PubChem CID58056241 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCC1CCN(c2ccc(Cl)cc2NC(=O)c2cnn3cc(O)cnc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044776/BDB044776.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044776/BDB044776.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044776/BDB044776.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044776/BDB044776.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044776/BDB044776.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50040728 IC50 55 nM High DOI: 10.1021/jm5016044
PMID: 25479567 		1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50040728 IC50 55 nM High DOI: 10.7270/Q2XG9PZ2 1