< Back to small molecule database

Bisanilinopyrimidine, 9f

E3L004052
Internal ID: BDB004052
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004052/BDB004052.sdf
Basic Properties
Compound ID
E3L004052
Internal ID
BDB004052
Molecular formula
C17H13ClN6O
Molecular weight
352.785000
Exact mass
352.083937
XLogP
3.7868
TPSA
98.4900
HBA / HBD
5 / 4
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 316.00000000 nM
3 activity record(s) imported
InChIKey
IHHQKCHZXRIDLL-UHFFFAOYSA-N
SMILES
O=c1[nH]c2ccc(Nc3nccc(Nc4ccccc4Cl)n3)cc2[nH]1
Aliases
BDBM92833 (preferred) Bisanilinopyrimidine, 9f (source_name) BDBM92833 (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:BDBM92833 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM92833 Open - 10.1021/jm300334d; 10.7270/Q2J1020R PMID: 22803810
PubChem CID70702153 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2ccc(Nc3nccc(Nc4ccccc4Cl)n3)cc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004052/BDB004052.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004052/BDB004052.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004052/BDB004052.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004052/BDB004052.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004052/BDB004052.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92833 IC50 316 nM Moderate DOI: 10.7270/Q2J1020R 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92833 IC50 316 nM Moderate DOI: 10.1021/jm300334d
PMID: 22803810 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92833 IC50 5500 nM Low DOI: 10.7270/Q2J1020R 1