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BDBM50434607

E3L056010
Internal ID: BDB056010
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056010/BDB056010.sdf
Basic Properties
Compound ID
E3L056010
Internal ID
BDB056010
Molecular formula
C26H28ClN9O
Molecular weight
518.025000
Exact mass
517.210534
XLogP
4.3034
TPSA
122.8900
HBA / HBD
7 / 5
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 790.00000000 nM
1 activity record(s) imported
InChIKey
PLOGBNQOJBYSRB-UHFFFAOYSA-N
SMILES
Cc1nc(Nc2cc(-c3ccc(CNC(=O)Nc4cccc(Cl)c4)cc3)n[nH]2)cc(N2CCNCC2)n1
Aliases
BDBM50434607 (preferred) 1-(3-chlorophenyl)-3-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]urea (source_name) BDBM50434607 (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:BDBM50434607 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50434607 Open - 10.1016/j.bmc.2013.03.083 PMID: 23618709
PubChem CID71659355 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(Nc2cc(-c3ccc(CNC(=O)Nc4cccc(Cl)c4)cc3)n[nH]2)cc(N2CCNCC2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056010/BDB056010.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056010/BDB056010.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056010/BDB056010.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056010/BDB056010.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056010/BDB056010.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50434607 IC50 790 nM Moderate DOI: 10.1016/j.bmc.2013.03.083
PMID: 23618709 		1