< Back to small molecule database

BDBM50455354

E3L056927
Internal ID: BDB056927
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056927/BDB056927.sdf
Basic Properties
Compound ID
E3L056927
Internal ID
BDB056927
Molecular formula
C22H30N8
Molecular weight
406.538000
Exact mass
406.259343
XLogP
2.8720
TPSA
75.0000
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
UGPDJIJFANODJH-UHFFFAOYSA-N
SMILES
CNc1ncc2c(-c3ccc(N4CCN(C)CC4)nc3)nn(CC3CCCC3)c2n1
Aliases
BDBM50455354 (preferred) 1-(cyclopentylmethyl)-N-methyl-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-6-amine (source_name) BDBM50455354 (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:BDBM50455354 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50455354 Open - 10.1021/acs.jmedchem.7b01605 PMID: 29466002
PubChem CID145966810 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1ncc2c(-c3ccc(N4CCN(C)CC4)nc3)nn(CC3CCCC3)c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056927/BDB056927.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056927/BDB056927.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056927/BDB056927.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056927/BDB056927.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056927/BDB056927.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50455354 IC50 30 nM High DOI: 10.1021/acs.jmedchem.7b01605
PMID: 29466002 		1