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Anthranilic acid, N-(2-anilino-4-pyrimidinyl)-

E3L000227
Internal ID: BDB000227
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000227/BDB000227.sdf
Basic Properties
Compound ID
E3L000227
Internal ID
BDB000227
Molecular formula
C17H14N4O2
Molecular weight
306.325000
Exact mass
306.111676
XLogP
3.6620
TPSA
87.1400
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 79.00000000 nM
2 activity record(s) imported
InChIKey
POORMKCKTPLEDJ-UHFFFAOYSA-N
SMILES
O=C(O)c1ccccc1Nc1ccnc(Nc2ccccc2)n1
Aliases
BDBM15991 (preferred) Anthranilic acid, N-(2-anilino-4-pyrimidinyl)- (source_name) BDBM15991 (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:BDBM15991 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM15991 Open - 10.1021/jm300334d; 10.7270/Q2J1020R PMID: 22803810
PubChem CID55970 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccccc1Nc1ccnc(Nc2ccccc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000227/BDB000227.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000227/BDB000227.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000227/BDB000227.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000227/BDB000227.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000227/BDB000227.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM15991 IC50 79 nM High DOI: 10.1021/jm300334d
PMID: 22803810 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM15991 IC50 79 nM High DOI: 10.7270/Q2J1020R 1