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BDBM348006

E3L016050
Internal ID: BDB016050
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB016050/BDB016050.sdf
Basic Properties
Compound ID
E3L016050
Internal ID
BDB016050
Molecular formula
C23H23F2N7S
Molecular weight
467.549000
Exact mass
467.170371
XLogP
5.3608
TPSA
81.4100
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
XWSYCQVZTJNFLP-UHFFFAOYSA-N
SMILES
Cc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCC(F)(F)CC2)s1
Aliases
BDBM348006 (preferred) N-(4,4-difluorocyclohexyl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine (source_name) BDBM348006 (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:BDBM348006 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM348006 Open - 10.7270/Q29S1T4F
PubChem CID121357892 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCC(F)(F)CC2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016050/BDB016050.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016050/BDB016050.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016050/BDB016050.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016050/BDB016050.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016050/BDB016050.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM348006 IC50 >5000 nM Low DOI: 10.7270/Q29S1T4F 1