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BDBM50004225

E3L043217
Internal ID: BDB043217
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB043217/BDB043217.sdf
Basic Properties
Compound ID
E3L043217
Internal ID
BDB043217
Molecular formula
C23H31N9O
Molecular weight
449.563000
Exact mass
449.265157
XLogP
2.5837
TPSA
97.4700
HBA / HBD
9 / 3
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 112.00000000 nM
1 activity record(s) imported
InChIKey
KWXSJRRBFUMJAN-UHFFFAOYSA-N
SMILES
Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(N4CCOCC4)cc3)n2)n[nH]1
Aliases
BDBM50004225 (preferred) 6-(4-methylpiperazin-1-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine (source_name) BDBM50004225 (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:BDBM50004225 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50004225 Open - 10.1016/j.ejmech.2014.03.027 PMID: 24681066
PubChem CID72194528 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(N4CCOCC4)cc3)n2)n[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043217/BDB043217.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043217/BDB043217.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043217/BDB043217.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043217/BDB043217.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043217/BDB043217.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50004225 IC50 112 nM Moderate DOI: 10.1016/j.ejmech.2014.03.027
PMID: 24681066 		1