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BDBM50434630

E3L056033
Internal ID: BDB056033
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056033/BDB056033.sdf
Basic Properties
Compound ID
E3L056033
Internal ID
BDB056033
Molecular formula
C26H28N8O2S
Molecular weight
516.631000
Exact mass
516.205593
XLogP
4.4897
TPSA
118.2800
HBA / HBD
7 / 4
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 65.00000000 nM
1 activity record(s) imported
InChIKey
DGTDBYGGVLUJOO-UHFFFAOYSA-N
SMILES
Cc1cnc(NC(=O)Nc2ccc(-c3cc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)[nH]n3)cc2)s1
Aliases
BDBM50434630 (preferred) 4-(4-methylpiperazin-1-yl)-N-[5-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]benzamide (source_name) BDBM50434630 (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:BDBM50434630 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50434630 Open - 10.1016/j.bmc.2013.03.083 PMID: 23618709
PubChem CID71658864 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc(NC(=O)Nc2ccc(-c3cc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)[nH]n3)cc2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056033/BDB056033.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056033/BDB056033.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056033/BDB056033.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056033/BDB056033.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056033/BDB056033.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50434630 IC50 65 nM High DOI: 10.1016/j.bmc.2013.03.083
PMID: 23618709 		1