< Back to small molecule database

BDBM25689

E3L000802
Internal ID: BDB000802
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000802/BDB000802.sdf
Basic Properties
Compound ID
E3L000802
Internal ID
BDB000802
Molecular formula
C16H19BrN4OS
Molecular weight
395.326000
Exact mass
394.046294
XLogP
3.4748
TPSA
57.2600
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 5320.00000000 nM
1 activity record(s) imported
InChIKey
DMIBSRUIECZFKG-UHFFFAOYSA-N
SMILES
O=C(NCCN1CCCC1)c1ccc(Nc2ncc(Br)s2)cc1
Aliases
BDBM25689 (preferred) 4-[(5-bromo-1,3-thiazol-2-yl)amino]-N-[2-(pyrrolidin-1-yl)ethyl]benzamide (source_name) BDBM25689 (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:BDBM25689 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM25689 Open - 10.1021/cb700200w PMID: 18307303
PubChem CID16068956 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCN1CCCC1)c1ccc(Nc2ncc(Br)s2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000802/BDB000802.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000802/BDB000802.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000802/BDB000802.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000802/BDB000802.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000802/BDB000802.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM25689 IC50 5320 nM Low DOI: 10.1021/cb700200w
PMID: 18307303 		1