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BDBM348073

E3L016117
Internal ID: BDB016117
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB016117/BDB016117.sdf
Basic Properties
Compound ID
E3L016117
Internal ID
BDB016117
Molecular formula
C25H30N8O
Molecular weight
458.570000
Exact mass
458.254258
XLogP
2.8579
TPSA
105.7100
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
VVRUBFLZWRBKTA-RJGXRXQPSA-N
SMILES
CN[C@H]1CCC[C@H](Nc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)[C@@H]1O
Aliases
BDBM348073 (preferred) (1R,2S,6S)-2-(methylamino)-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol (source_name) BDBM348073 (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:BDBM348073 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM348073 Open - 10.7270/Q29S1T4F
PubChem CID121347706 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN[C@H]1CCC[C@H](Nc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)[C@@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016117/BDB016117.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016117/BDB016117.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016117/BDB016117.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016117/BDB016117.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016117/BDB016117.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM348073 IC50 >5000 nM Low DOI: 10.7270/Q29S1T4F 1