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Pyrazoloquinazoline deriv., 12

E3L000871
Internal ID: BDB000871
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000871/BDB000871.sdf
Basic Properties
Compound ID
E3L000871
Internal ID
BDB000871
Molecular formula
C29H34ClN7O4
Molecular weight
580.089000
Exact mass
579.236080
XLogP
4.4129
TPSA
137.5200
HBA / HBD
9 / 4
Rotatable bonds
12
Heavy atoms / rings
41 / 5
Activity summary
Ki unknown 450.00000000 nM
1 activity record(s) imported
InChIKey
QYMNSOAXZVCANW-UHFFFAOYSA-N
SMILES
COc1cc2c(Nc3cc(CC(=O)Nc4cccc(Cl)c4)n[nH]3)ncnc2cc1OCCCN1CCC(CO)CC1
Aliases
BDBM26278 (preferred) Pyrazoloquinazoline deriv., 12 (source_name) BDBM26278 (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:BDBM26278 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM26278 Open - 10.1021/jm061335f PMID: 17373783
PubChem CID16221628 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(Nc3cc(CC(=O)Nc4cccc(Cl)c4)n[nH]3)ncnc2cc1OCCCN1CCC(CO)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000871/BDB000871.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000871/BDB000871.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000871/BDB000871.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000871/BDB000871.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000871/BDB000871.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM26278 Ki 450 nM Moderate DOI: 10.1021/jm061335f
PMID: 17373783 		1