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BDBM50024294

E3L044529
Internal ID: BDB044529
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB044529/BDB044529.sdf
Basic Properties
Compound ID
E3L044529
Internal ID
BDB044529
Molecular formula
C14H8N2O
Molecular weight
220.231000
Exact mass
220.063663
XLogP
4.4274
TPSA
44.9500
HBA / HBD
3 / 1
Rotatable bonds
0
Heavy atoms / rings
17 / 4
Activity summary
Kd unknown 980.00000000 nM
1 activity record(s) imported
InChIKey
KRIUNPBAQZGFQA-UHFFFAOYSA-N
SMILES
Oc1c2ccccc2c2c3c(cccc13)N=N2
Aliases
BDBM50024294 (preferred) BDBM50024294 (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:BDBM50024294 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50024294 Open - 10.1038/nbt1068 PMID: 15711537
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1c2ccccc2c2c3c(cccc13)N=N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044529/BDB044529.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044529/BDB044529.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044529/BDB044529.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044529/BDB044529.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044529/BDB044529.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50024294 Kd 980 nM Moderate DOI: 10.1038/nbt1068
PMID: 15711537 		1