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BDBM26285

E3L000878
Internal ID: BDB000878
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000878/BDB000878.sdf
Basic Properties
Compound ID
E3L000878
Internal ID
BDB000878
Molecular formula
C28H31F2N7O4
Molecular weight
567.597000
Exact mass
567.240559
XLogP
3.7901
TPSA
137.5200
HBA / HBD
9 / 4
Rotatable bonds
12
Heavy atoms / rings
41 / 5
Activity summary
Ki unknown 39.00000000 nM
1 activity record(s) imported
InChIKey
KALSMXLQRKFVPO-SFHVURJKSA-N
SMILES
COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)n[nH]3)ncnc2cc1OCCCN1CCC[C@H]1CO
Aliases
BDBM26285 (preferred) N-(2,3-difluorophenyl)-2-[3-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide (source_name) BDBM26285 (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:BDBM26285 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM26285 Open - 10.1021/jm061335f PMID: 17373783
PubChem CID10239873 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)ncnc2cc1OCCCN1CCC[C@H]1CO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000878/BDB000878.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000878/BDB000878.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000878/BDB000878.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000878/BDB000878.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000878/BDB000878.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM26285 Ki 39 nM High DOI: 10.1021/jm061335f
PMID: 17373783 		1