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BDBM348079

E3L016123
Internal ID: BDB016123
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB016123/BDB016123.sdf
Basic Properties
Compound ID
E3L016123
Internal ID
BDB016123
Molecular formula
C24H25F2N7O
Molecular weight
465.508000
Exact mass
465.208865
XLogP
3.9052
TPSA
93.6800
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
YQVAXHSIHKEXIY-RTWAWAEBSA-N
SMILES
Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N[C@@H]4CCCC(F)(F)[C@H]4O)n3)c2)cn1
Aliases
BDBM348079 (preferred) (1S,6R)-2,2-Difluoro-6-{5-(1-methyl-1H-pyrazol-4-yl)-2-[3-(1-methyl-1H-pyrazol-4-yl)-phenyl]-pyrimidin-4-ylamino}-cyclohexanol (source_name) BDBM348079 (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:BDBM348079 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM348079 Open - 10.7270/Q29S1T4F
PubChem CID121347882 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N[C@@H]4CCCC(F)(F)[C@H]4O)n3)c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016123/BDB016123.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016123/BDB016123.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016123/BDB016123.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016123/BDB016123.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016123/BDB016123.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM348079 IC50 550 nM Moderate DOI: 10.7270/Q29S1T4F 1