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BDBM50455352

E3L056925
Internal ID: BDB056925
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056925/BDB056925.sdf
Basic Properties
Compound ID
E3L056925
Internal ID
BDB056925
Molecular formula
C26H36N8O
Molecular weight
476.629000
Exact mass
476.301208
XLogP
3.8149
TPSA
92.0700
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 610.00000000 nM
1 activity record(s) imported
InChIKey
XKCCGMYJZWDKCH-UHFFFAOYSA-N
SMILES
CNc1ncc2c(-c3ccc(N4CCN(C(=O)C(C)(C)C)CC4)nc3)nn(CC3CCCC3)c2n1
Aliases
BDBM50455352 (preferred) 1-[4-[5-[1-(Cyclopentylmethyl)-6-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (source_name) BDBM50455352 (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:BDBM50455352 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50455352 Open - 10.1021/acs.jmedchem.7b01605 PMID: 29466002
PubChem CID145970271 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1ncc2c(-c3ccc(N4CCN(C(=O)C(C)(C)C)CC4)nc3)nn(CC3CCCC3)c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056925/BDB056925.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056925/BDB056925.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056925/BDB056925.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056925/BDB056925.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056925/BDB056925.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50455352 IC50 610 nM Moderate DOI: 10.1021/acs.jmedchem.7b01605
PMID: 29466002 		1