< Back to small molecule database

BDBM50361091

E3L053971
Internal ID: BDB053971
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053971/BDB053971.sdf
Basic Properties
Compound ID
E3L053971
Internal ID
BDB053971
Molecular formula
C21H22F3N7O2
Molecular weight
461.448000
Exact mass
461.178708
XLogP
2.6328
TPSA
110.3300
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
NWYFEBANPAQUIZ-UHFFFAOYSA-N
SMILES
Cn1cc(C(N)=O)cc1-c1ccnc(Nc2cc(N3CCNCC3)ccc2OC(F)(F)F)n1
Aliases
BDBM50361091 (preferred) 1-methyl-5-[2-(5-piperazin-1-yl-2-trifluoromethoxy-phenylamino)-pyrimidin-4-yl]-1H-pyrrole-3-carboxylic acid amide (source_name) BDBM50361091 (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:BDBM50361091 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50361091 Open - 10.1016/j.bmcl.2011.11.065 PMID: 22154349
PubChem CID57400314 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(N3CCNCC3)ccc2OC(F)(F)F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053971/BDB053971.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053971/BDB053971.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053971/BDB053971.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053971/BDB053971.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053971/BDB053971.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50361091 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2011.11.065
PMID: 22154349 		1