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BDBM50389320

E3L054905
Internal ID: BDB054905
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054905/BDB054905.sdf
Basic Properties
Compound ID
E3L054905
Internal ID
BDB054905
Molecular formula
C26H35N9S
Molecular weight
505.696000
Exact mass
505.273613
XLogP
3.5812
TPSA
94.1300
HBA / HBD
10 / 3
Rotatable bonds
8
Heavy atoms / rings
36 / 6
Activity summary
IC50 < 10000.00000000 nM
1 activity record(s) imported
InChIKey
QEMQWMRZJAAQSZ-UHFFFAOYSA-N
SMILES
CSc1ccccc1Nc1nc(N2CCN(C3CCNCC3)CC2)nc2c(NCC3CC3)ncnc12
Aliases
BDBM50389320 (preferred) 8-N-(cyclopropylmethyl)-4-N-(2-methylsulfanylphenyl)-2-(4-piperidin-4-ylpiperazin-1-yl)pyrimido[5,4-d]pyrimidine-4,8-diamine (source_name) BDBM50389320 (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:BDBM50389320 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50389320 Open - 10.1016/j.bmcl.2012.06.008 PMID: 22795331
PubChem CID66552478 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSc1ccccc1Nc1nc(N2CCN(C3CCNCC3)CC2)nc2c(NCC3CC3)ncnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054905/BDB054905.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054905/BDB054905.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054905/BDB054905.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054905/BDB054905.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054905/BDB054905.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50389320 IC50 <10000 nM Uncertain DOI: 10.1016/j.bmcl.2012.06.008
PMID: 22795331 		1