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Bisanilinopyrimidine, 6e

E3L004035
Internal ID: BDB004035
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004035/BDB004035.sdf
Basic Properties
Compound ID
E3L004035
Internal ID
BDB004035
Molecular formula
C18H16N4O3
Molecular weight
336.351000
Exact mass
336.122240
XLogP
3.6706
TPSA
96.3700
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 4.00000000 nM
2 activity record(s) imported
InChIKey
BZIGYQSSLKXBAT-UHFFFAOYSA-N
SMILES
COc1ccccc1Nc1ccnc(Nc2ccc(C(=O)O)cc2)n1
Aliases
BDBM92812 (preferred) Bisanilinopyrimidine, 6e (source_name) BDBM92812 (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:BDBM92812 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM92812 Open - 10.1021/jm300334d; 10.7270/Q2J1020R PMID: 22803810
PubChem CID70702136 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1Nc1ccnc(Nc2ccc(C(=O)O)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004035/BDB004035.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004035/BDB004035.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004035/BDB004035.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004035/BDB004035.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004035/BDB004035.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92812 IC50 4 nM Very high DOI: 10.7270/Q2J1020R 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92812 IC50 4 nM Very high DOI: 10.1021/jm300334d
PMID: 22803810 		1