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BDBM27085

E3L000920
Internal ID: BDB000920
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000920/BDB000920.sdf
Basic Properties
Compound ID
E3L000920
Internal ID
BDB000920
Molecular formula
C21H22N8O2
Molecular weight
418.461000
Exact mass
418.186572
XLogP
2.8242
TPSA
123.8500
HBA / HBD
6 / 4
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 13.00000000 nM
1 activity record(s) imported
InChIKey
RAPHAQZUOBFENV-UHFFFAOYSA-N
SMILES
O=C(Nc1cccnc1)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1
Aliases
BDBM27085 (preferred) 3-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-2-yl]-1H-pyrazol-4-yl}-1-pyridin-3-ylurea (source_name) BDBM27085 (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:BDBM27085 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27085 Open - 10.1021/jm800984v PMID: 19143567
PubChem CID135909514 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cccnc1)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000920/BDB000920.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000920/BDB000920.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000920/BDB000920.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000920/BDB000920.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000920/BDB000920.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM27085 IC50 13 nM High DOI: 10.1021/jm800984v
PMID: 19143567 		1