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Bisanilinopyrimidine, 6l

E3L004040
Internal ID: BDB004040
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004040/BDB004040.sdf
Basic Properties
Compound ID
E3L004040
Internal ID
BDB004040
Molecular formula
C16H13FN4
Molecular weight
280.306000
Exact mass
280.112425
XLogP
4.1029
TPSA
49.8400
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 284.00000000 nM
2 activity record(s) imported
InChIKey
HMJQMUVLRTWFDS-UHFFFAOYSA-N
SMILES
Fc1ccccc1Nc1ccnc(Nc2ccccc2)n1
Aliases
BDBM92819 (preferred) Bisanilinopyrimidine, 6l (source_name) BDBM92819 (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:BDBM92819 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM92819 Open - 10.1021/jm300334d; 10.7270/Q2J1020R PMID: 22803810
PubChem CID70702141 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Fc1ccccc1Nc1ccnc(Nc2ccccc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004040/BDB004040.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004040/BDB004040.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004040/BDB004040.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004040/BDB004040.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004040/BDB004040.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92819 IC50 284 nM Moderate DOI: 10.1021/jm300334d
PMID: 22803810 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92819 IC50 284 nM Moderate DOI: 10.7270/Q2J1020R 1