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Bisanilinopyrimidine, 12b

E3L004063
Internal ID: BDB004063
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004063/BDB004063.sdf
Basic Properties
Compound ID
E3L004063
Internal ID
BDB004063
Molecular formula
C17H12ClFN8
Molecular weight
382.790000
Exact mass
382.085748
XLogP
3.9364
TPSA
104.3000
HBA / HBD
7 / 3
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 2.90000000 nM
3 activity record(s) imported
InChIKey
JGBVPRGLWQWHIG-UHFFFAOYSA-N
SMILES
Fc1cnc(Nc2ccc(-c3nnn[nH]3)cc2)nc1Nc1ccccc1Cl
Aliases
BDBM92844 (preferred) Bisanilinopyrimidine, 12b (source_name) BDBM92844 (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:BDBM92844 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM92844 Open - 10.1021/jm300334d; 10.7270/Q2J1020R PMID: 22803810
PubChem CID70702162 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Fc1cnc(Nc2ccc(-c3nnn[nH]3)cc2)nc1Nc1ccccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004063/BDB004063.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004063/BDB004063.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004063/BDB004063.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004063/BDB004063.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004063/BDB004063.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92844 IC50 2.9 nM Very high DOI: 10.1021/jm300334d
PMID: 22803810 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92844 IC50 2.9 nM Very high DOI: 10.7270/Q2J1020R 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92844 IC50 >10000 nM Low DOI: 10.7270/Q2J1020R 1