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BDBM50192281

E3L047982
Internal ID: BDB047982
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB047982/BDB047982.sdf
Basic Properties
Compound ID
E3L047982
Internal ID
BDB047982
Molecular formula
C28H30ClN7O3
Molecular weight
548.047000
Exact mass
547.209866
XLogP
5.3325
TPSA
114.3900
HBA / HBD
9 / 2
Rotatable bonds
10
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 0.80000000 nM
1 activity record(s) imported
InChIKey
VORYRVZJHGILPD-UHFFFAOYSA-N
SMILES
COc1cc2c(Nc3cnc(NC(=O)c4cccc(Cl)c4)nc3)ncnc2cc1OCCCN1CCCCC1
Aliases
BDBM50192281 (preferred) 3-chloro-N-(5-(6-methoxy-7-(3-(piperidin-1-yl)propoxy)quinazolin-4-ylamino)pyrimidin-2-yl)benzamide (source_name) BDBM50192281 (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:BDBM50192281 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50192281 Open - 10.1021/jm060522a PMID: 16884290
PubChem CID44408804 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(Nc3cnc(NC(=O)c4cccc(Cl)c4)nc3)ncnc2cc1OCCCN1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047982/BDB047982.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047982/BDB047982.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047982/BDB047982.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047982/BDB047982.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047982/BDB047982.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50192281 IC50 0.8 nM Very high DOI: 10.1021/jm060522a
PMID: 16884290 		1