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BDBM50271774

E3L050590
Internal ID: BDB050590
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB050590/BDB050590.sdf
Basic Properties
Compound ID
E3L050590
Internal ID
BDB050590
Molecular formula
C29H30N4O
Molecular weight
450.586000
Exact mass
450.241962
XLogP
6.0326
TPSA
64.9400
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
XNMVNLJRNBVSOA-UHFFFAOYSA-N
SMILES
Cc1ccc(CN2CCOCC2)cc1-c1cc2c(-c3ccc(C#N)c(C(C)C)c3)ccnc2[nH]1
Aliases
BDBM50271774 (preferred) 4-[2-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzonitrile (source_name) BDBM50271774 (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:BDBM50271774 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50271774 Open - 10.1016/j.bmcl.2018.03.034 PMID: 29653895
PubChem CID145953992 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(CN2CCOCC2)cc1-c1cc2c(-c3ccc(C#N)c(C(C)C)c3)ccnc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050590/BDB050590.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050590/BDB050590.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050590/BDB050590.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050590/BDB050590.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050590/BDB050590.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50271774 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2018.03.034
PMID: 29653895 		1