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Bisanilinopyrimidine, 12c

E3L004064
Internal ID: BDB004064
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004064/BDB004064.sdf
Basic Properties
Compound ID
E3L004064
Internal ID
BDB004064
Molecular formula
C17H12ClFN8O
Molecular weight
398.789000
Exact mass
398.080663
XLogP
3.6420
TPSA
124.5300
HBA / HBD
8 / 4
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 17.00000000 nM
3 activity record(s) imported
InChIKey
UHSGZEJRMQHHSF-UHFFFAOYSA-N
SMILES
Oc1cc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)ccc1-c1nnn[nH]1
Aliases
BDBM92845 (preferred) Bisanilinopyrimidine, 12c (source_name) BDBM92845 (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:BDBM92845 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM92845 Open - 10.1021/jm300334d; 10.7270/Q2J1020R PMID: 22803810
PubChem CID136226786 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1cc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)ccc1-c1nnn[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004064/BDB004064.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004064/BDB004064.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004064/BDB004064.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004064/BDB004064.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004064/BDB004064.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92845 IC50 17 nM High DOI: 10.7270/Q2J1020R 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92845 IC50 17 nM High DOI: 10.1021/jm300334d
PMID: 22803810 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92845 IC50 >10000 nM Low DOI: 10.7270/Q2J1020R 1