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BDBM87053

E3L003795
Internal ID: BDB003795
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB003795/BDB003795.sdf
Basic Properties
Compound ID
E3L003795
Internal ID
BDB003795
Molecular formula
C17H13ClN4O2
Molecular weight
340.770000
Exact mass
340.072703
XLogP
4.3154
TPSA
87.1400
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 2.50000000 nM
5 activity record(s) imported
InChIKey
BAZFHAGOCKJYHX-UHFFFAOYSA-N
SMILES
O=C(O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
Aliases
BDBM87053 (preferred) 4-({4-[(2-Chlorophenyl)amino]pyrimidin-2-Yl}amino)benzoic Acid (source_name) BDBM87053 (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:BDBM87053 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM87053 Open - 10.1021/cb200508b; 10.1021/jm300334d; 10.7270/Q2J1020R PMID: 22248356; 22803810
PubChem CID56587959 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003795/BDB003795.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003795/BDB003795.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003795/BDB003795.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003795/BDB003795.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003795/BDB003795.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM87053 IC50 2.5 nM Very high DOI: 10.7270/Q2J1020R 3 source records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM87053 IC50 2.5 nM Very high DOI: 10.1021/jm300334d
PMID: 22803810 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM87053 IC50 2.5 nM Very high DOI: 10.1021/cb200508b
PMID: 22248356 		1