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BDBM50349021

E3L053521
Internal ID: BDB053521
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053521/BDB053521.sdf
Basic Properties
Compound ID
E3L053521
Internal ID
BDB053521
Molecular formula
C26H30N8O3S
Molecular weight
534.646000
Exact mass
534.216158
XLogP
3.4636
TPSA
137.1600
HBA / HBD
9 / 4
Rotatable bonds
10
Heavy atoms / rings
38 / 5
Activity summary
IC50 > 1000000.00000000 nM
1 activity record(s) imported
InChIKey
WHZMCJZHYNRDAM-UHFFFAOYSA-N
SMILES
Cc1nc(NCCN2CCOCC2)cc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)n[nH]2)n1
Aliases
BDBM50349021 (preferred) N-[3-[3-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide (source_name) BDBM50349021 (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:BDBM50349021 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50349021 Open - 10.1016/j.bmc.2011.06.016 PMID: 21708468
PubChem CID56676922 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(NCCN2CCOCC2)cc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)n[nH]2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053521/BDB053521.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053521/BDB053521.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053521/BDB053521.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053521/BDB053521.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053521/BDB053521.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50349021 IC50 >1000000 nM Low DOI: 10.1016/j.bmc.2011.06.016
PMID: 21708468 		1