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BDBM50379489

E3L054461
Internal ID: BDB054461
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054461/BDB054461.sdf
Basic Properties
Compound ID
E3L054461
Internal ID
BDB054461
Molecular formula
C19H23N7O
Molecular weight
365.441000
Exact mass
365.196408
XLogP
2.7585
TPSA
103.6500
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 5
Activity summary
IC50 unknown 13.00000000 nM
1 activity record(s) imported
InChIKey
XEXXLSSPQTWUID-KCPJHIHWSA-N
SMILES
Cn1cc(Nc2ncc3cnn([C@@H]4CC[C@H]5CCC[C@H]54)c3n2)cc1C(N)=O
Aliases
BDBM50379489 (preferred) 4-[[1-[(1R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylpyrrole-2-carboxamide (source_name) BDBM50379489 (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:BDBM50379489 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50379489 Open - 10.1016/j.bmcl.2012.01.019 PMID: 22326168
PubChem CID70693678 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(Nc2ncc3cnn([C@@H]4CC[C@H]5CCC[C@H]54)c3n2)cc1C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054461/BDB054461.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054461/BDB054461.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054461/BDB054461.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054461/BDB054461.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054461/BDB054461.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50379489 IC50 13 nM High DOI: 10.1016/j.bmcl.2012.01.019
PMID: 22326168 		1