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BDBM50446436

E3L056578
Internal ID: BDB056578
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056578/BDB056578.sdf
Basic Properties
Compound ID
E3L056578
Internal ID
BDB056578
Molecular formula
C22H24N6O2
Molecular weight
404.474000
Exact mass
404.196074
XLogP
3.4076
TPSA
91.0900
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 8100.00000000 nM
1 activity record(s) imported
InChIKey
XSLQRBBJXSFSGV-UHFFFAOYSA-N
SMILES
c1cc(OCCN2CCOCC2)ccc1Nc1cc2[nH]c(-c3cn[nH]c3)cc2cn1
Aliases
BDBM50446436 (preferred) N-[4-(2-morpholin-4-ylethoxy)phenyl]-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine (source_name) BDBM50446436 (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:BDBM50446436 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50446436 Open - 10.1021/jm401395s PMID: 24256217
PubChem CID68290829 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1cc(OCCN2CCOCC2)ccc1Nc1cc2[nH]c(-c3cn[nH]c3)cc2cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056578/BDB056578.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056578/BDB056578.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056578/BDB056578.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056578/BDB056578.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056578/BDB056578.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50446436 IC50 8100 nM Low DOI: 10.1021/jm401395s
PMID: 24256217 		1