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BDBM635944

E3L031742
Internal ID: BDB031742
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB031742/BDB031742.sdf
Basic Properties
Compound ID
E3L031742
Internal ID
BDB031742
Molecular formula
C30H31N7O5S
Molecular weight
601.689000
Exact mass
601.210738
XLogP
3.6033
TPSA
151.4300
HBA / HBD
10 / 3
Rotatable bonds
7
Heavy atoms / rings
43 / 8
Activity summary
IC50 unknown 5324.00000000 nM
1 activity record(s) imported
InChIKey
RMMSLBOBFDYZCK-JRPXNJEYSA-N
SMILES
COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4nc(C5CC5)nc(N5CCS(=O)(=O)CC5)c4OC)n[nH]c3c1)C(=O)N2
Aliases
BDBM635944 (preferred) BDBM635944 (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:BDBM635944 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM635944 Open - 10.7270/Q2SF319T
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4nc(C5CC5)nc(N5CCS(=O)(=O)CC5)c4OC)n[nH]c3c1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031742/BDB031742.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031742/BDB031742.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031742/BDB031742.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031742/BDB031742.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031742/BDB031742.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM635944 IC50 5324 nM Low DOI: 10.7270/Q2SF319T 1