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BDBM116980

E3L005149
Internal ID: BDB005149
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB005149/BDB005149.sdf
Basic Properties
Compound ID
E3L005149
Internal ID
BDB005149
Molecular formula
C32H36N8O4
Molecular weight
596.692000
Exact mass
596.285952
XLogP
3.2993
TPSA
147.8300
HBA / HBD
10 / 3
Rotatable bonds
11
Heavy atoms / rings
44 / 6
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
OSNSYLXLMALPLN-UHFFFAOYSA-N
SMILES
NC(=O)c1cc(OCCN2CCOCC2)cc2c(NCc3cccc(NC(=O)c4ccnc(N5CCCC5)c4)c3)ncnc12
Aliases
BDBM116980 (preferred) 6-(2-Morpholin-4-ylethoxy)-4-[[3-[(2-pyrrolidin-1-ylpyridine-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide (source_name) BDBM116980 (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:BDBM116980 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116980 Open - 10.7270/Q21G0JZX
PubChem CID68079230 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cc(OCCN2CCOCC2)cc2c(NCc3cccc(NC(=O)c4ccnc(N5CCCC5)c4)c3)ncnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005149/BDB005149.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005149/BDB005149.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005149/BDB005149.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005149/BDB005149.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005149/BDB005149.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116980 IC50 12 nM High DOI: 10.7270/Q21G0JZX 1