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BDBM50361098

E3L053978
Internal ID: BDB053978
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053978/BDB053978.sdf
Basic Properties
Compound ID
E3L053978
Internal ID
BDB053978
Molecular formula
C26H30F3N7O4
Molecular weight
561.565000
Exact mass
561.231137
XLogP
4.2803
TPSA
127.8400
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
40 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
ZZEICTZAIFYWLM-UHFFFAOYSA-N
SMILES
Cn1cc(C(N)=O)cc1-c1ccnc(Nc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2OC(F)(F)F)n1
Aliases
BDBM50361098 (preferred) 4-{3-[4-(4-carbamoyl-1-methyl-1H-pyrrol-2-yl)-pyrimidin-2-ylamino]-4-trifluoromethoxy-phenyl}-piperazine-1-carboxylic acid tert-butyl ester (source_name) BDBM50361098 (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:BDBM50361098 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50361098 Open - 10.1016/j.bmcl.2011.11.065 PMID: 22154349
PubChem CID57403866 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(C(N)=O)cc1-c1ccnc(Nc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2OC(F)(F)F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053978/BDB053978.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053978/BDB053978.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053978/BDB053978.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053978/BDB053978.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053978/BDB053978.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50361098 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2011.11.065
PMID: 22154349 		1