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BDBM50352326

E3L053672
Internal ID: BDB053672
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053672/BDB053672.sdf
Basic Properties
Compound ID
E3L053672
Internal ID
BDB053672
Molecular formula
C27H34N8O3S
Molecular weight
550.689000
Exact mass
550.247458
XLogP
3.8444
TPSA
132.7000
HBA / HBD
9 / 4
Rotatable bonds
10
Heavy atoms / rings
39 / 5
Activity summary
Kd unknown 8.00000000 nM
1 activity record(s) imported
InChIKey
MXYMWTPPSBKBGN-VXKWHMMOSA-N
SMILES
CCC(C)(C)O[C@H]1CN(CC(=O)Nc2ccc(Sc3nc(Nc4cc(C)[nH]n4)c4cccn4n3)cc2)C[C@@H]1O
Aliases
BDBM50352326 (preferred) BDBM50352326 (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:BDBM50352326 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50352326 Open - 10.1016/j.bmcl.2011.07.027 PMID: 21802948
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)(C)O[C@H]1CN(CC(=O)Nc2ccc(Sc3nc(Nc4cc(C)[nH]n4)c4cccn4n3)cc2)C[C@@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053672/BDB053672.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053672/BDB053672.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053672/BDB053672.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053672/BDB053672.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053672/BDB053672.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50352326 Kd 8 nM Very high DOI: 10.1016/j.bmcl.2011.07.027
PMID: 21802948 		1