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BDBM50426740

E3L055668
Internal ID: BDB055668
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055668/BDB055668.sdf
Basic Properties
Compound ID
E3L055668
Internal ID
BDB055668
Molecular formula
C16H21N3
Molecular weight
255.365000
Exact mass
255.173548
XLogP
3.6482
TPSA
31.9200
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
19 / 4
Activity summary
IC50 unknown 3200.00000000 nM
1 activity record(s) imported
InChIKey
FIOJSASVXZIWJI-UHFFFAOYSA-N
SMILES
c1cc2c3c(cnc2[nH]1)CCCN3C1CCCCC1
Aliases
BDBM50426740 (preferred) 1-cyclohexyl-2,3,4,7-tetrahydro-1H-pyrrolo[2,3-h][1,6]naphthyridine (source_name) BDBM50426740 (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:BDBM50426740 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50426740 Open - 10.1016/j.bmcl.2012.11.108 PMID: 23265875
PubChem CID58557147 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1cc2c3c(cnc2[nH]1)CCCN3C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055668/BDB055668.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055668/BDB055668.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055668/BDB055668.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055668/BDB055668.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055668/BDB055668.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50426740 IC50 3200 nM Low DOI: 10.1016/j.bmcl.2012.11.108
PMID: 23265875 		1