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Bisanilinopyrimidine, 9d

E3L004050
Internal ID: BDB004050
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004050/BDB004050.sdf
Basic Properties
Compound ID
E3L004050
Internal ID
BDB004050
Molecular formula
C17H15ClN4O2S
Molecular weight
374.853000
Exact mass
374.060424
XLogP
4.0207
TPSA
83.9800
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 45.00000000 nM
3 activity record(s) imported
InChIKey
ISYIJSJVYFOFPY-UHFFFAOYSA-N
SMILES
CS(=O)(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
Aliases
BDBM92831 (preferred) Bisanilinopyrimidine, 9d (source_name) BDBM92831 (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:BDBM92831 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM92831 Open - 10.1021/jm300334d; 10.7270/Q2J1020R PMID: 22803810
PubChem CID70702151 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004050/BDB004050.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004050/BDB004050.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004050/BDB004050.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004050/BDB004050.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004050/BDB004050.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92831 IC50 45 nM High DOI: 10.1021/jm300334d
PMID: 22803810 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92831 IC50 >10000 nM Low DOI: 10.7270/Q2J1020R 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92831 IC50 45 nM High DOI: 10.7270/Q2J1020R 1