< Back to small molecule database

BDBM50066146

E3L045238
Internal ID: BDB045238
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB045238/BDB045238.sdf
Basic Properties
Compound ID
E3L045238
Internal ID
BDB045238
Molecular formula
C22H17N5O
Molecular weight
367.412000
Exact mass
367.143310
XLogP
4.3828
TPSA
77.6700
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 32.00000000 nM
1 activity record(s) imported
InChIKey
CRPVIDJZMQAHEI-UHFFFAOYSA-N
SMILES
CN(C(=O)c1ccccc1)c1ccc2[nH]c(-c3n[nH]c4ccccc34)cc2n1
Aliases
BDBM50066146 (preferred) N-[2-(1H-indazol-3-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methylbenzamide (source_name) BDBM50066146 (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:BDBM50066146 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50066146 Open - 10.1016/j.bmc.2015.02.004 PMID: 25771484
PubChem CID135870688 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C(=O)c1ccccc1)c1ccc2[nH]c(-c3n[nH]c4ccccc34)cc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045238/BDB045238.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045238/BDB045238.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045238/BDB045238.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045238/BDB045238.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045238/BDB045238.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50066146 IC50 32 nM High DOI: 10.1016/j.bmc.2015.02.004
PMID: 25771484 		1