< Back to small molecule database

BDBM347935

E3L015979
Internal ID: BDB015979
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB015979/BDB015979.sdf
Basic Properties
Compound ID
E3L015979
Internal ID
BDB015979
Molecular formula
C24H25F2N7
Molecular weight
449.509000
Exact mass
449.213950
XLogP
4.4261
TPSA
64.6600
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 3000.00000000 nM
1 activity record(s) imported
InChIKey
SYBALGURGFDLRV-UHFFFAOYSA-N
SMILES
CN(CC1CC(F)(F)C1)c1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1
Aliases
BDBM347935 (preferred) N-[(3,3-difluorocyclobutyl)methyl]-N-methyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine (source_name) BDBM347935 (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:BDBM347935 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM347935 Open - 10.7270/Q29S1T4F
PubChem CID121357840 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CC1CC(F)(F)C1)c1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015979/BDB015979.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015979/BDB015979.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015979/BDB015979.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015979/BDB015979.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015979/BDB015979.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM347935 IC50 3000 nM Low DOI: 10.7270/Q29S1T4F 1