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BDBM26274

E3L000867
Internal ID: BDB000867
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000867/BDB000867.sdf
Basic Properties
Compound ID
E3L000867
Internal ID
BDB000867
Molecular formula
C29H34FN7O4
Molecular weight
563.634000
Exact mass
563.265631
XLogP
3.8986
TPSA
137.5200
HBA / HBD
9 / 4
Rotatable bonds
12
Heavy atoms / rings
41 / 5
Activity summary
Ki unknown 450.00000000 nM
2 activity record(s) imported
InChIKey
JLBXEVHWZFQSBL-UHFFFAOYSA-N
SMILES
COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)ncnc2cc1OCCCN1CCC(CO)CC1
Aliases
BDBM26274 (preferred) N-(3-fluorophenyl)-2-{3-[(7-{3-[4-(hydroxymethyl)piperidin-1-yl]propoxy}-6-methoxyquinazolin-4-yl)amino]-1H-pyrazol-5-yl}acetamide (source_name) BDBM26274 (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:BDBM26274 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM26274 Open - 10.1021/jm061335f; 10.1021/jm8012129 PMID: 17373783; 19320489
PubChem CID10175096 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)ncnc2cc1OCCCN1CCC(CO)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000867/BDB000867.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000867/BDB000867.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000867/BDB000867.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000867/BDB000867.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000867/BDB000867.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM26274 IC50 450 nM Moderate DOI: 10.1021/jm8012129
PMID: 19320489 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM26274 Ki 450 nM Moderate DOI: 10.1021/jm061335f
PMID: 17373783 		1