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BDBM25721

E3L000832
Internal ID: BDB000832
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000832/BDB000832.sdf
Basic Properties
Compound ID
E3L000832
Internal ID
BDB000832
Molecular formula
C16H19N7OS
Molecular weight
357.443000
Exact mass
357.137179
XLogP
1.6104
TPSA
97.1800
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 880.00000000 nM
1 activity record(s) imported
InChIKey
BUJZOJYQGPNMOP-UHFFFAOYSA-N
SMILES
CNC(=O)N1CCN(Cc2ccc(Nc3ncc(C#N)s3)nc2)CC1
Aliases
BDBM25721 (preferred) 4-({6-[(5-cyano-1,3-thiazol-2-yl)amino]pyridin-3-yl}methyl)-N-methylpiperazine-1-carboxamide (source_name) BDBM25721 (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:BDBM25721 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM25721 Open - 10.1021/cb700200w PMID: 18307303
PubChem CID25093343 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)N1CCN(Cc2ccc(Nc3ncc(C#N)s3)nc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000832/BDB000832.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000832/BDB000832.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000832/BDB000832.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000832/BDB000832.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000832/BDB000832.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM25721 IC50 880 nM Moderate DOI: 10.1021/cb700200w
PMID: 18307303 		1