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BDBM50245445

E3L049689
Internal ID: BDB049689
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB049689/BDB049689.sdf
Basic Properties
Compound ID
E3L049689
Internal ID
BDB049689
Molecular formula
C18H17ClN6O2
Molecular weight
384.827000
Exact mass
384.110151
XLogP
2.6383
TPSA
128.1800
HBA / HBD
7 / 4
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
LBJMYNVKLCTMEK-UHFFFAOYSA-N
SMILES
NNC(=O)c1c(N)ncnc1Nc1ccc(OCc2ccccc2)c(Cl)c1
Aliases
BDBM50245445 (preferred) 4-Amino-6-(4-(benzyloxy)-3-chlorophenylamino)pyrimidine-5-carbohydrazide (source_name) BDBM50245445 (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:BDBM50245445 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50245445 Open - 10.1016/j.bmcl.2008.07.057 PMID: 18678484
PubChem CID44562420 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NNC(=O)c1c(N)ncnc1Nc1ccc(OCc2ccccc2)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049689/BDB049689.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049689/BDB049689.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049689/BDB049689.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049689/BDB049689.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049689/BDB049689.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50245445 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2008.07.057
PMID: 18678484 		1