< Back to small molecule database

BDBM50081558

E3L045499
Internal ID: BDB045499
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB045499/BDB045499.sdf
Basic Properties
Compound ID
E3L045499
Internal ID
BDB045499
Molecular formula
C31H35N5O2
Molecular weight
509.654000
Exact mass
509.279075
XLogP
5.7592
TPSA
83.1400
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
38 / 6
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
KTPMQAQBFZCIRN-UHFFFAOYSA-N
SMILES
CN1CCC(Oc2ccc(-c3n[nH]c4ccc(C(=O)NC(c5ccccn5)C5CCCC5)cc34)cc2)CC1
Aliases
BDBM50081558 (preferred) N-(cyclopentyl(pyridin-2-yl)methyl)-3-(4-((1-methylpiperidin-4-yl)oxy)phenyl)-1H-indazole-5-carboxamide (source_name) BDBM50081558 (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:BDBM50081558 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50081558 Open - 10.1021/jm501740a PMID: 25763473
PubChem CID89971850 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC(Oc2ccc(-c3n[nH]c4ccc(C(=O)NC(c5ccccn5)C5CCCC5)cc34)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045499/BDB045499.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045499/BDB045499.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045499/BDB045499.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045499/BDB045499.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045499/BDB045499.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50081558 IC50 >10000 nM Low DOI: 10.1021/jm501740a
PMID: 25763473 		1