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BDBM116336

E3L004552
Internal ID: BDB004552
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004552/BDB004552.sdf
Basic Properties
Compound ID
E3L004552
Internal ID
BDB004552
Molecular formula
C19H19N3O3
Molecular weight
337.379000
Exact mass
337.142641
XLogP
2.9630
TPSA
86.4700
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 7.20000000 nM
1 activity record(s) imported
InChIKey
TYZWLLLNCLERKU-UHFFFAOYSA-N
SMILES
COc1cc(CNc2cncc3c(C(N)=O)cccc23)cc(OC)c1
Aliases
BDBM116336 (preferred) 4-[(3,5-Dimethoxyphenyl)methylamino]isoquinoline-8-carboxamide (source_name) BDBM116336 (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:BDBM116336 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116336 Open - 10.7270/Q21G0JZX
PubChem CID68078504 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CNc2cncc3c(C(N)=O)cccc23)cc(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004552/BDB004552.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004552/BDB004552.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004552/BDB004552.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004552/BDB004552.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004552/BDB004552.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116336 IC50 7.2 nM Very high DOI: 10.7270/Q21G0JZX 1