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BDBM27351

E3L000999
Internal ID: BDB000999
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000999/BDB000999.sdf
Basic Properties
Compound ID
E3L000999
Internal ID
BDB000999
Molecular formula
C11H11N5O
Molecular weight
229.243000
Exact mass
229.096360
XLogP
0.3398
TPSA
96.6900
HBA / HBD
4 / 3
Rotatable bonds
1
Heavy atoms / rings
17 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
FMVMPEYKBFJPAD-UHFFFAOYSA-N
SMILES
Nc1nccc(-c2cc3c([nH]2)CCNC3=O)n1
Aliases
BDBM27351 (preferred) 2-(2-Amino-pyrimidin-4-yl)-1,5,6,7-tetrahydro-pyrrolo[3,2-c]pyridin-4-one (source_name) BDBM27351 (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:BDBM27351 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27351 Open - 10.1016/j.bmcl.2011.11.065 PMID: 22154349
PubChem CID11300082 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nccc(-c2cc3c([nH]2)CCNC3=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000999/BDB000999.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000999/BDB000999.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000999/BDB000999.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000999/BDB000999.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000999/BDB000999.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM27351 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2011.11.065
PMID: 22154349 		1