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Sb-202190

E3L000215
Internal ID: BDB000215
Activity data available Local docking-ready structure
Dock with O14965 Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB000215/BDB000215.sdf
Basic Properties
Compound ID
E3L000215
Internal ID
BDB000215
Molecular formula
C20H14FN3O
Molecular weight
331.350000
Exact mass
331.112090
XLogP
4.6504
TPSA
61.8000
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
Kd > 10000.00000000 nM
2 activity record(s) imported
InChIKey
QHKYPYXTTXKZST-UHFFFAOYSA-N
SMILES
Oc1ccc(-c2nc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1
Aliases
BDBM13531 (preferred) Sb-202190 (source_name) BDBM13531 (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:BDBM13531 medium
; target=Aurora kinase A
O95835 LATS1;WARTS
Serine/threonine-protein kinase LATS1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM13531 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM13531 Open - 10.1038/nbt1358 PMID: 18183025
PubChem CID5169 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1ccc(-c2nc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000215/BDB000215.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000215/BDB000215.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000215/BDB000215.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000215/BDB000215.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000215/BDB000215.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM13531 Kd >10000 nM Low DOI: 10.1038/nbt1358
PMID: 18183025 		1
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM13531 Kd >10000 nM Low DOI: 10.1038/nbt1358
PMID: 18183025 		1