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BDBM50389975

E3L054927
Internal ID: BDB054927
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054927/BDB054927.sdf
Basic Properties
Compound ID
E3L054927
Internal ID
BDB054927
Molecular formula
C16H18BrN7O
Molecular weight
404.272000
Exact mass
403.075620
XLogP
1.8041
TPSA
110.7500
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
GEATXDJAPAHPTP-FIDNZITISA-N
SMILES
Cn1cc(Nc2ncc(Br)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1
Aliases
BDBM50389975 (preferred) (1S,2S,3R,4R)-3-[[5-bromo-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (source_name) BDBM50389975 (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:BDBM50389975 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50389975 Open - 10.1016/j.bmcl.2012.05.067 PMID: 22695126
PubChem CID68783839 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(Nc2ncc(Br)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054927/BDB054927.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054927/BDB054927.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054927/BDB054927.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054927/BDB054927.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054927/BDB054927.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50389975 IC50 3 nM Very high DOI: 10.1016/j.bmcl.2012.05.067
PMID: 22695126 		1