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BDBM206090

E3L008371
Internal ID: BDB008371
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB008371/BDB008371.sdf
Basic Properties
Compound ID
E3L008371
Internal ID
BDB008371
Molecular formula
C22H23N7O
Molecular weight
401.474000
Exact mass
401.196408
XLogP
2.7049
TPSA
101.4400
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
Ki unknown 510.00000000 nM
1 activity record(s) imported
InChIKey
BFBOXYLGKAPSFY-UHFFFAOYSA-N
SMILES
NCC1CCN(c2cc3ncccc3cc2NC(=O)c2cnn3cccnc23)CC1
Aliases
BDBM206090 (preferred) N-{7-[4-(aminomethyl)piperidin-1-yl]quinolin-6-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide (source_name) BDBM206090 (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:BDBM206090 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM206090 Open - 10.1021/acs.jmedchem.9b00439 PMID: 31082230
PubChem CID58056341 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCC1CCN(c2cc3ncccc3cc2NC(=O)c2cnn3cccnc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008371/BDB008371.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008371/BDB008371.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008371/BDB008371.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008371/BDB008371.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008371/BDB008371.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM206090 Ki 510 nM Moderate DOI: 10.1021/acs.jmedchem.9b00439
PMID: 31082230 		1