< Back to small molecule database

BDBM50330557

E3L052907
Internal ID: BDB052907
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052907/BDB052907.sdf
Basic Properties
Compound ID
E3L052907
Internal ID
BDB052907
Molecular formula
C22H16ClFN4O2
Molecular weight
422.847000
Exact mass
422.094582
XLogP
5.3721
TPSA
72.4200
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 5730.00000000 nM
1 activity record(s) imported
InChIKey
KYCWRDXLEJWCRP-UHFFFAOYSA-N
SMILES
CC1=Nc2nc3ccccc3n2C(c2ccco2)C1C(=O)Nc1ccc(F)c(Cl)c1
Aliases
BDBM50330557 (preferred) N-(3-Chloro-4-fluorobenzyl)-4-furan-2-methyl-1,4-dihydrobenzo[4,5]imidazo[1,2-a]pyrimidine-3-carboxamide (source_name) BDBM50330557 (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:BDBM50330557 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50330557 Open - 10.1016/j.bmc.2010.09.020 PMID: 20934346
PubChem CID91933592 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1=Nc2nc3ccccc3n2C(c2ccco2)C1C(=O)Nc1ccc(F)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052907/BDB052907.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052907/BDB052907.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052907/BDB052907.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052907/BDB052907.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052907/BDB052907.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50330557 IC50 5730 nM Low DOI: 10.1016/j.bmc.2010.09.020
PMID: 20934346 		1