< Back to small molecule database

Pyrazoloquinazoline deriv., 24

E3L000883
Internal ID: BDB000883
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000883/BDB000883.sdf
Basic Properties
Compound ID
E3L000883
Internal ID
BDB000883
Molecular formula
C25H28FN7O4
Molecular weight
509.542000
Exact mass
509.218681
XLogP
2.7762
TPSA
146.3100
HBA / HBD
9 / 5
Rotatable bonds
13
Heavy atoms / rings
37 / 4
Activity summary
Ki unknown 690.00000000 nM
1 activity record(s) imported
InChIKey
KSAUSYLGKMZHPT-UHFFFAOYSA-N
SMILES
COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)ncnc2cc1OCCCNCCO
Aliases
BDBM26290 (preferred) Pyrazoloquinazoline deriv., 24 (source_name) BDBM26290 (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:BDBM26290 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM26290 Open - 10.1021/jm061335f PMID: 17373783
PubChem CID10128386 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)ncnc2cc1OCCCNCCO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000883/BDB000883.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000883/BDB000883.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000883/BDB000883.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000883/BDB000883.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000883/BDB000883.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM26290 Ki 690 nM Moderate DOI: 10.1021/jm061335f
PMID: 17373783 		1