< Back to small molecule database

4-[6-Amino-5-(4-chlorophenyl)-3-pyridinyl]benzoic acid

E3L060416
Internal ID: BDB060416
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB060416/BDB060416.sdf
Basic Properties
Compound ID
E3L060416
Internal ID
BDB060416
Molecular formula
C18H13ClN2O2
Molecular weight
324.767000
Exact mass
324.066555
XLogP
4.3494
TPSA
76.2100
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
RVAGTSXRUDWALM-UHFFFAOYSA-N
SMILES
Nc1ncc(-c2ccc(C(=O)O)cc2)cc1-c1ccc(Cl)cc1
Aliases
BDBM50550597 (preferred) 4-[6-Amino-5-(4-chlorophenyl)-3-pyridinyl]benzoic acid (source_name) BDBM50550597 (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:BDBM50550597 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50550597 Open - 10.1021/acs.jmedchem.8b00152 PMID: 29570292
PubChem CID162656879 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncc(-c2ccc(C(=O)O)cc2)cc1-c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060416/BDB060416.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060416/BDB060416.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060416/BDB060416.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060416/BDB060416.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060416/BDB060416.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50550597 IC50 >30000 nM Low DOI: 10.1021/acs.jmedchem.8b00152
PMID: 29570292 		1