< Back to small molecule database

BDBM87050

E3L003792
Internal ID: BDB003792
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB003792/BDB003792.sdf
Basic Properties
Compound ID
E3L003792
Internal ID
BDB003792
Molecular formula
C18H13F3N4O2
Molecular weight
374.322000
Exact mass
374.099060
XLogP
4.6808
TPSA
87.1400
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 35.00000000 nM
5 activity record(s) imported
InChIKey
QFNWNXOHCUAEBM-UHFFFAOYSA-N
SMILES
O=C(O)c1ccc(Nc2nccc(Nc3ccccc3C(F)(F)F)n2)cc1
Aliases
BDBM87050 (preferred) 4-[(4-{[2-(Trifluoromethyl)phenyl]amino}pyrimidin-2-Yl)amino]benzoic Acid (source_name) BDBM87050 (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:BDBM87050 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM87050 Open - 10.1021/cb200508b; 10.1021/jm300334d; 10.7270/Q2J1020R PMID: 22248356; 22803810
PubChem CID56587963 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc(Nc2nccc(Nc3ccccc3C(F)(F)F)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003792/BDB003792.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003792/BDB003792.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003792/BDB003792.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003792/BDB003792.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003792/BDB003792.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM87050 IC50 35 nM High DOI: 10.1021/cb200508b
PMID: 22248356 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM87050 IC50 35 nM High DOI: 10.7270/Q2J1020R 3 source records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM87050 IC50 35 nM High DOI: 10.1021/jm300334d
PMID: 22803810 		1