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BDBM50181544

E3L047746
Internal ID: BDB047746
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB047746/BDB047746.sdf
Basic Properties
Compound ID
E3L047746
Internal ID
BDB047746
Molecular formula
C28H33FN6O5S2
Molecular weight
616.741000
Exact mass
616.193788
XLogP
3.9293
TPSA
138.8000
HBA / HBD
11 / 3
Rotatable bonds
13
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
ZJPUQUNOMKGXTC-UHFFFAOYSA-N
SMILES
COc1cc2c(Nc3ncc(CNS(=O)(=O)c4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1
Aliases
BDBM50181544 (preferred) 3-fluoro-N-({2-[(7-{3-[4-(hydroxymethyl)piperidin-1-yl]propoxy}-6-methoxyquinazolin-4-yl)amino]-1,3-thiazol-5-yl}methyl)-benzenesulfonamide (source_name) BDBM50181544 (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:BDBM50181544 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50181544 Open - 10.1021/jm050786h PMID: 16451062
PubChem CID11505438 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(Nc3ncc(CNS(=O)(=O)c4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047746/BDB047746.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047746/BDB047746.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047746/BDB047746.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047746/BDB047746.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047746/BDB047746.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50181544 IC50 12 nM High DOI: 10.1021/jm050786h
PMID: 16451062 		1