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BDBM26296

E3L000889
Internal ID: BDB000889
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000889/BDB000889.sdf
Basic Properties
Compound ID
E3L000889
Internal ID
BDB000889
Molecular formula
C29H35F2N7O4
Molecular weight
583.640000
Exact mass
583.271859
XLogP
4.2837
TPSA
137.5200
HBA / HBD
9 / 4
Rotatable bonds
15
Heavy atoms / rings
42 / 4
Activity summary
Ki unknown 18.00000000 nM
2 activity record(s) imported
InChIKey
GTEPNHLYGWAOMI-UHFFFAOYSA-N
SMILES
COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)n[nH]3)ncnc2cc1OCCCN(CCO)CC(C)C
Aliases
BDBM26296 (preferred) N-(2,3-difluorophenyl)-2-{3-[(7-{3-[(2-hydroxyethyl)(2-methylpropyl)amino]propoxy}-6-methoxyquinazolin-4-yl)amino]-1H-pyrazol-5-yl}acetamide (source_name) BDBM26296 (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:BDBM26296 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM26296 Open - 10.1021/jm061335f; 10.1021/jm8012129 PMID: 17373783; 19320489
PubChem CID10196758 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)n[nH]3)ncnc2cc1OCCCN(CCO)CC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000889/BDB000889.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000889/BDB000889.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000889/BDB000889.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000889/BDB000889.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000889/BDB000889.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM26296 IC50 18 nM High DOI: 10.1021/jm8012129
PMID: 19320489 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM26296 Ki 18 nM High DOI: 10.1021/jm061335f
PMID: 17373783 		1