< Back to small molecule database

BDBM50394785

E3L055010
Internal ID: BDB055010
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055010/BDB055010.sdf
Basic Properties
Compound ID
E3L055010
Internal ID
BDB055010
Molecular formula
C27H29F2N9O2S
Molecular weight
581.653000
Exact mass
581.213299
XLogP
3.7836
TPSA
123.5500
HBA / HBD
8 / 3
Rotatable bonds
8
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 1.00000000 nM
2 activity record(s) imported
InChIKey
KAQWYRBKYUAJGJ-GOSISDBHSA-N
SMILES
Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)N5CCC(F)(F)C5)C4)cc3)nn3cccc23)n[nH]1
Aliases
BDBM50394785 (preferred) BDBM50394785 (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:BDBM50394785 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50394785 Open - 10.1021/jm201702g PMID: 22380736
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)N5CCC(F)(F)C5)C4)cc3)nn3cccc23)n[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055010/BDB055010.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055010/BDB055010.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055010/BDB055010.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055010/BDB055010.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055010/BDB055010.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50394785 IC50 1 nM Very high DOI: 10.1021/jm201702g
PMID: 22380736 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50394785 Kd 5.8 nM Very high DOI: 10.1021/jm201702g
PMID: 22380736 		1