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BDBM50053259

E3L044998
Internal ID: BDB044998
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB044998/BDB044998.sdf
Basic Properties
Compound ID
E3L044998
Internal ID
BDB044998
Molecular formula
C19H19N5OS
Molecular weight
365.462000
Exact mass
365.131031
XLogP
3.2968
TPSA
85.6000
HBA / HBD
5 / 4
Rotatable bonds
3
Heavy atoms / rings
26 / 5
Activity summary
IC50 unknown 495.00000000 nM
1 activity record(s) imported
InChIKey
ORNADCNXUPZOQN-NSHDSACASA-N
SMILES
O=c1[nH]c2sccc2c(N[C@H]2CCCNC2)c1-c1nc2ccccc2[nH]1
Aliases
BDBM50053259 (preferred) 5-(1H-benzimidazol-2-yl)-4-[[(3S)-piperidin-3-yl]amino]-7H-thieno[2,3-b]pyridin-6-one (source_name) BDBM50053259 (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:BDBM50053259 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50053259 Open - 10.1016/j.bmc.2014.06.044 PMID: 25042558
PubChem CID136087155 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2sccc2c(N[C@H]2CCCNC2)c1-c1nc2ccccc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044998/BDB044998.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044998/BDB044998.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044998/BDB044998.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044998/BDB044998.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044998/BDB044998.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50053259 IC50 495 nM Moderate DOI: 10.1016/j.bmc.2014.06.044
PMID: 25042558 		1