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BDBM50307545

E3L051737
Internal ID: BDB051737
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051737/BDB051737.sdf
Basic Properties
Compound ID
E3L051737
Internal ID
BDB051737
Molecular formula
C28H34N8O4S
Molecular weight
578.699000
Exact mass
578.242373
XLogP
1.5784
TPSA
156.4100
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 1288.00000000 nM
1 activity record(s) imported
InChIKey
KMVQBPWEFOSEIR-UHFFFAOYSA-N
SMILES
Cn1nc(C(N)=O)c2c1-c1nc(NC3CCN(C(=O)C4CCN(S(=O)(=O)c5ccccc5)CC4)CC3)ncc1CC2
Aliases
BDBM50307545 (preferred) 1-Methyl-8-{[1-(phenylsulfonyl)piperidin-4-yl]amino}-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide (source_name) BDBM50307545 (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:BDBM50307545 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50307545 Open - 10.1021/jm901710h PMID: 20141146
PubChem CID46233288 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nc(C(N)=O)c2c1-c1nc(NC3CCN(C(=O)C4CCN(S(=O)(=O)c5ccccc5)CC4)CC3)ncc1CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051737/BDB051737.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051737/BDB051737.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051737/BDB051737.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051737/BDB051737.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051737/BDB051737.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50307545 IC50 1288 nM Low DOI: 10.1021/jm901710h
PMID: 20141146 		1