< Back to small molecule database

BDBM50446454

E3L056596
Internal ID: BDB056596
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056596/BDB056596.sdf
Basic Properties
Compound ID
E3L056596
Internal ID
BDB056596
Molecular formula
C18H15F2N5O
Molecular weight
355.348000
Exact mass
355.124467
XLogP
4.5737
TPSA
67.7600
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
26 / 4
Activity summary
IC50 > 40000.00000000 nM
1 activity record(s) imported
InChIKey
UNVSMSCAFUYXNO-UHFFFAOYSA-N
SMILES
COc1ccccc1Nc1cc2[nH]c(-c3cnn(C(F)F)c3)cc2cn1
Aliases
BDBM50446454 (preferred) 2-[1-(difluoromethyl)pyrazol-4-yl]-N-(2-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-6-amine (source_name) BDBM50446454 (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:BDBM50446454 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50446454 Open - 10.1021/jm401395s PMID: 24256217
PubChem CID66548653 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1Nc1cc2[nH]c(-c3cnn(C(F)F)c3)cc2cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056596/BDB056596.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056596/BDB056596.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056596/BDB056596.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056596/BDB056596.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056596/BDB056596.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50446454 IC50 >40000 nM Low DOI: 10.1021/jm401395s
PMID: 24256217 		1