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Bisanilinopyrimidine, 6b

E3L004033
Internal ID: BDB004033
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004033/BDB004033.sdf
Basic Properties
Compound ID
E3L004033
Internal ID
BDB004033
Molecular formula
C17H13F3N4
Molecular weight
330.313000
Exact mass
330.109231
XLogP
4.9826
TPSA
49.8400
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 1773.00000000 nM
2 activity record(s) imported
InChIKey
VAMRQWVJTWEEHG-UHFFFAOYSA-N
SMILES
FC(F)(F)c1ccccc1Nc1ccnc(Nc2ccccc2)n1
Aliases
BDBM92809 (preferred) Bisanilinopyrimidine, 6b (source_name) BDBM92809 (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:BDBM92809 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM92809 Open - 10.1021/jm300334d; 10.7270/Q2J1020R PMID: 22803810
PubChem CID70702134 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)(F)c1ccccc1Nc1ccnc(Nc2ccccc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004033/BDB004033.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004033/BDB004033.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004033/BDB004033.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004033/BDB004033.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004033/BDB004033.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92809 IC50 1773 nM Low DOI: 10.7270/Q2J1020R 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92809 IC50 1773 nM Low DOI: 10.1021/jm300334d
PMID: 22803810 		1