< Back to small molecule database

Bisanilinopyrimidine, 9n

E3L004061
Internal ID: BDB004061
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004061/BDB004061.sdf
Basic Properties
Compound ID
E3L004061
Internal ID
BDB004061
Molecular formula
C16H13ClFN5O2S
Molecular weight
393.831000
Exact mass
393.046252
XLogP
3.4037
TPSA
110.0000
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 21.00000000 nM
3 activity record(s) imported
InChIKey
RAOIIZFWMFAGEK-UHFFFAOYSA-N
SMILES
NS(=O)(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1
Aliases
BDBM92842 (preferred) Bisanilinopyrimidine, 9n (source_name) BDBM92842 (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:BDBM92842 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM92842 Open - 10.1021/jm300334d; 10.7270/Q2J1020R PMID: 22803810
PubChem CID70702161 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NS(=O)(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004061/BDB004061.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004061/BDB004061.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004061/BDB004061.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004061/BDB004061.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004061/BDB004061.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92842 IC50 21 nM High DOI: 10.1021/jm300334d
PMID: 22803810 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92842 IC50 >10000 nM Low DOI: 10.7270/Q2J1020R 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92842 IC50 21 nM High DOI: 10.7270/Q2J1020R 1