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Bisanilinopyrimidine, 9i

E3L004056
Internal ID: BDB004056
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004056/BDB004056.sdf
Basic Properties
Compound ID
E3L004056
Internal ID
BDB004056
Molecular formula
C16H14ClN5O2S
Molecular weight
375.841000
Exact mass
375.055673
XLogP
3.2646
TPSA
110.0000
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 < 1.00000000 nM
3 activity record(s) imported
InChIKey
XNPFPPICVRIXSI-UHFFFAOYSA-N
SMILES
NS(=O)(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
Aliases
BDBM92837 (preferred) Bisanilinopyrimidine, 9i (source_name) BDBM92837 (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:BDBM92837 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM92837 Open - 10.1021/jm300334d; 10.7270/Q2J1020R PMID: 22803810
PubChem CID70702156 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NS(=O)(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004056/BDB004056.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004056/BDB004056.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004056/BDB004056.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004056/BDB004056.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004056/BDB004056.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92837 IC50 253 nM Moderate DOI: 10.1021/jm300334d
PMID: 22803810 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92837 IC50 <1 nM Very high DOI: 10.7270/Q2J1020R 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92837 IC50 253 nM Moderate DOI: 10.7270/Q2J1020R 1