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BDBM87055

E3L003797
Internal ID: BDB003797
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB003797/BDB003797.sdf
Basic Properties
Compound ID
E3L003797
Internal ID
BDB003797
Molecular formula
C18H13N5O2
Molecular weight
331.335000
Exact mass
331.106925
XLogP
3.5337
TPSA
110.9300
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 43.00000000 nM
5 activity record(s) imported
InChIKey
MEKVNSMGVQRYJI-UHFFFAOYSA-N
SMILES
N#Cc1ccccc1Nc1ccnc(Nc2ccc(C(=O)O)cc2)n1
Aliases
BDBM87055 (preferred) 4-({4-[(2-Cyanophenyl)amino]pyrimidin-2-Yl}amino)benzoic Acid (source_name) BDBM87055 (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:BDBM87055 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM87055 Open - 10.1021/cb200508b; 10.1021/jm300334d; 10.7270/Q2J1020R PMID: 22248356; 22803810
PubChem CID56587965 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccccc1Nc1ccnc(Nc2ccc(C(=O)O)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003797/BDB003797.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003797/BDB003797.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003797/BDB003797.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003797/BDB003797.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003797/BDB003797.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM87055 IC50 43 nM High DOI: 10.1021/jm300334d
PMID: 22803810 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM87055 IC50 43 nM High DOI: 10.7270/Q2J1020R 3 source records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM87055 IC50 43 nM High DOI: 10.1021/cb200508b
PMID: 22248356 		1