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Bisanilinopyrimidine, 9e

E3L004051
Internal ID: BDB004051
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004051/BDB004051.sdf
Basic Properties
Compound ID
E3L004051
Internal ID
BDB004051
Molecular formula
C18H16ClN5O
Molecular weight
353.813000
Exact mass
353.104338
XLogP
4.5756
TPSA
78.9400
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 71.00000000 nM
1 activity record(s) imported
InChIKey
XSPGWDVICYATDA-UHFFFAOYSA-N
SMILES
CC(=O)Nc1cccc(Nc2nccc(Nc3ccccc3Cl)n2)c1
Aliases
BDBM92832 (preferred) Bisanilinopyrimidine, 9e (source_name) BDBM92832 (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:BDBM92832 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM92832 Open - 10.1021/jm300334d PMID: 22803810
PubChem CID70702152 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1cccc(Nc2nccc(Nc3ccccc3Cl)n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004051/BDB004051.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004051/BDB004051.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004051/BDB004051.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004051/BDB004051.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004051/BDB004051.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92832 IC50 71 nM High DOI: 10.1021/jm300334d
PMID: 22803810 		1