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BDBM50352301

E3L053647
Internal ID: BDB053647
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053647/BDB053647.sdf
Basic Properties
Compound ID
E3L053647
Internal ID
BDB053647
Molecular formula
C26H29N9O2S
Molecular weight
531.646000
Exact mass
531.216492
XLogP
4.0384
TPSA
132.3400
HBA / HBD
8 / 4
Rotatable bonds
9
Heavy atoms / rings
38 / 6
Activity summary
Kd unknown 23.00000000 nM
1 activity record(s) imported
InChIKey
QFOMGFNHXREHSV-UHFFFAOYSA-N
SMILES
Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nn3cc(NC(=O)CN4CCCC4)cc23)[nH]n1
Aliases
BDBM50352301 (preferred) N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(2-pyrrolidin-1-ylacetyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (source_name) BDBM50352301 (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:BDBM50352301 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50352301 Open - 10.1016/j.bmcl.2011.07.027 PMID: 21802948
PubChem CID56678646 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nn3cc(NC(=O)CN4CCCC4)cc23)[nH]n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053647/BDB053647.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053647/BDB053647.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053647/BDB053647.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053647/BDB053647.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053647/BDB053647.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50352301 Kd 23 nM High DOI: 10.1016/j.bmcl.2011.07.027
PMID: 21802948 		1