< Back to small molecule database

Pyrazoloquinazoline deriv., 16

E3L000875
Internal ID: BDB000875
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000875/BDB000875.sdf
Basic Properties
Compound ID
E3L000875
Internal ID
BDB000875
Molecular formula
C30H37N7O5
Molecular weight
575.670000
Exact mass
575.285617
XLogP
3.7681
TPSA
146.7500
HBA / HBD
10 / 4
Rotatable bonds
13
Heavy atoms / rings
42 / 5
Activity summary
Ki unknown 1900.00000000 nM
1 activity record(s) imported
InChIKey
SJJYWHYLVWAUQL-UHFFFAOYSA-N
SMILES
COc1cccc(NC(=O)Cc2cc(Nc3ncnc4cc(OCCCN5CCC(CO)CC5)c(OC)cc34)[nH]n2)c1
Aliases
BDBM26282 (preferred) Pyrazoloquinazoline deriv., 16 (source_name) BDBM26282 (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:BDBM26282 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM26282 Open - 10.1021/jm061335f PMID: 17373783
PubChem CID16221630 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(NC(=O)Cc2cc(Nc3ncnc4cc(OCCCN5CCC(CO)CC5)c(OC)cc34)[nH]n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000875/BDB000875.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000875/BDB000875.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000875/BDB000875.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000875/BDB000875.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000875/BDB000875.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM26282 Ki 1900 nM Low DOI: 10.1021/jm061335f
PMID: 17373783 		1