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PI3K-IN-9

E3L059809
Internal ID: BDB059809
Activity data available Local docking-ready structure
Dock with O14965 Dock with P51617 Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB059809/BDB059809.sdf
Basic Properties
Compound ID
E3L059809
Internal ID
BDB059809
Molecular formula
C19H23N7O
Molecular weight
365.441000
Exact mass
365.196408
XLogP
1.4419
TPSA
90.9400
HBA / HBD
6 / 0
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 15970.00000000 nM
3 activity record(s) imported
InChIKey
GXEXIUKEWXZCEF-UMVBOHGHSA-N
SMILES
C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
Aliases
BDBM50537742 (preferred) PI3K-IN-9 (source_name) BDBM50537742 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50537742 medium
; target=Aurora kinase A
P51617 IRAK1;IRAK
Interleukin-1 receptor-associated kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50537742 medium
; target=Interleukin-1 receptor-associated kinase 1
P51948 MNAT1;CAP35;MAT1;RNF66
CDK-activating kinase assembly factor MAT1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50537742 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50537742 Open - 10.1016/j.bmcl.2019.126715 PMID: 31757666
PubChem CID145704650 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059809/BDB059809.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059809/BDB059809.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059809/BDB059809.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059809/BDB059809.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059809/BDB059809.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50537742 IC50 15970 nM Low DOI: 10.1016/j.bmcl.2019.126715
PMID: 31757666 		1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50537742 IC50 >100000 nM Low DOI: 10.1016/j.bmcl.2019.126715
PMID: 31757666 		1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50537742 IC50 >100000 nM Low DOI: 10.1016/j.bmcl.2019.126715
PMID: 31757666 		1