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BDBM116672

E3L004860
Internal ID: BDB004860
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004860/BDB004860.sdf
Basic Properties
Compound ID
E3L004860
Internal ID
BDB004860
Molecular formula
C26H22F2N4O3
Molecular weight
476.483000
Exact mass
476.165997
XLogP
5.0459
TPSA
106.3400
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 0.12000000 nM
1 activity record(s) imported
InChIKey
NCPSMNWGGLQFPN-CQSZACIVSA-N
SMILES
COc1ccc(C(=O)Nc2cc([C@@H](C)Nc3nccc4c(C(N)=O)cccc34)ccc2F)cc1F
Aliases
BDBM116672 (preferred) 1-[[(1R)-1-[4-fluoro-3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]ethyl]amino]isoquinoline-5-carboxamide (source_name) BDBM116672 (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:BDBM116672 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116672 Open - 10.7270/Q21G0JZX
PubChem CID68078668 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)Nc2cc([C@@H](C)Nc3nccc4c(C(N)=O)cccc34)ccc2F)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004860/BDB004860.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004860/BDB004860.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004860/BDB004860.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004860/BDB004860.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004860/BDB004860.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116672 IC50 0.12 nM Very high DOI: 10.7270/Q21G0JZX 1