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Bisanilinopyrimidine, 3r

E3L004028
Internal ID: BDB004028
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004028/BDB004028.sdf
Basic Properties
Compound ID
E3L004028
Internal ID
BDB004028
Molecular formula
C18H13FN4O4
Molecular weight
368.324000
Exact mass
368.092083
XLogP
3.4993
TPSA
124.4400
HBA / HBD
6 / 4
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 5.10000000 nM
2 activity record(s) imported
InChIKey
ZMDAPBTWJIUZLR-UHFFFAOYSA-N
SMILES
O=C(O)c1cccc(Nc2ncc(F)c(Nc3ccccc3C(=O)O)n2)c1
Aliases
BDBM92803 (preferred) Bisanilinopyrimidine, 3r (source_name) BDBM92803 (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:BDBM92803 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM92803 Open - 10.1021/jm300334d; 10.7270/Q2J1020R PMID: 22803810
PubChem CID70702129 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1cccc(Nc2ncc(F)c(Nc3ccccc3C(=O)O)n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004028/BDB004028.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004028/BDB004028.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004028/BDB004028.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004028/BDB004028.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004028/BDB004028.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92803 IC50 5.1 nM Very high DOI: 10.7270/Q2J1020R 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92803 IC50 5.1 nM Very high DOI: 10.1021/jm300334d
PMID: 22803810 		1