< Back to small molecule database

BDBM50245364

E3L049681
Internal ID: BDB049681
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB049681/BDB049681.sdf
Basic Properties
Compound ID
E3L049681
Internal ID
BDB049681
Molecular formula
C25H29ClN6O2
Molecular weight
481.000000
Exact mass
480.204052
XLogP
4.2505
TPSA
105.4000
HBA / HBD
7 / 3
Rotatable bonds
9
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
BQGLDSZPKUBDDR-UHFFFAOYSA-N
SMILES
Nc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1C(=O)NCCN1CCCCC1
Aliases
BDBM50245364 (preferred) 4-amino-6-(4-(benzyloxy)-3-chlorophenylamino)-N-(2-(piperidin-1-yl)ethyl)pyrimidine-5-carboxamide (source_name) BDBM50245364 (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:BDBM50245364 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50245364 Open - 10.1016/j.bmcl.2008.07.057 PMID: 18678484
PubChem CID25271514 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1C(=O)NCCN1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049681/BDB049681.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049681/BDB049681.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049681/BDB049681.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049681/BDB049681.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049681/BDB049681.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50245364 IC50 100000 nM Low DOI: 10.1016/j.bmcl.2008.07.057
PMID: 18678484 		1