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Bisanilinopyrimidine, 9m

E3L004060
Internal ID: BDB004060
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004060/BDB004060.sdf
Basic Properties
Compound ID
E3L004060
Internal ID
BDB004060
Molecular formula
C17H13ClFN5O
Molecular weight
357.776000
Exact mass
357.079266
XLogP
3.8552
TPSA
92.9300
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 < 1.00000000 nM
4 activity record(s) imported
InChIKey
XSPXJYVALVHTAJ-UHFFFAOYSA-N
SMILES
NC(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1
Aliases
BDBM92841 (preferred) Bisanilinopyrimidine, 9m (source_name) BDBM92841 (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:BDBM92841 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM92841 Open - 10.1021/jm300334d; 10.7270/Q2J1020R; 10.7270/Q2TT4W5V PMID: 22803810; 32693295
PubChem CID70702160 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004060/BDB004060.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004060/BDB004060.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004060/BDB004060.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004060/BDB004060.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004060/BDB004060.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92841 IC50 <1 nM Very high DOI: 10.7270/Q2J1020R 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92841 IC50 14 nM High DOI: 10.1021/jm300334d
PMID: 22803810 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92841 IC50 5.7 nM Very high DOI: 10.7270/Q2TT4W5V
PMID: 32693295 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92841 IC50 14 nM High DOI: 10.7270/Q2J1020R 1