< Back to small molecule database

BDBM50516349

E3L058766
Internal ID: BDB058766
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB058766/BDB058766.sdf
Basic Properties
Compound ID
E3L058766
Internal ID
BDB058766
Molecular formula
C17H11ClFN7O
Molecular weight
383.774000
Exact mass
383.069764
XLogP
3.9851
TPSA
101.5000
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 0.01200000 nM
1 activity record(s) imported
InChIKey
RLMODLUUZVLTGD-UHFFFAOYSA-N
SMILES
Fc1ccccc1Oc1nc(Nc2ccc(-c3nnn[nH]3)cc2)ncc1Cl
Aliases
BDBM50516349 (preferred) 5-chloro-4-(2-fluorophenoxy)-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidin-2-amine (source_name) BDBM50516349 (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:BDBM50516349 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50516349 Open - 10.1016/j.ejmech.2019.05.071 PMID: 31200236
PubChem CID155516408 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Fc1ccccc1Oc1nc(Nc2ccc(-c3nnn[nH]3)cc2)ncc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058766/BDB058766.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058766/BDB058766.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058766/BDB058766.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058766/BDB058766.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058766/BDB058766.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50516349 IC50 0.012 nM Very high DOI: 10.1016/j.ejmech.2019.05.071
PMID: 31200236 		1