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US11884671, Example 35

E3L032041
Internal ID: BDB032041
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB032041/BDB032041.sdf
Basic Properties
Compound ID
E3L032041
Internal ID
BDB032041
Molecular formula
C21H22N6O3S
Molecular weight
438.513000
Exact mass
438.147410
XLogP
2.4799
TPSA
111.7700
HBA / HBD
7 / 1
Rotatable bonds
3
Heavy atoms / rings
31 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
BOFHDXMYNTVCRY-UHFFFAOYSA-N
SMILES
Cc1cc2ncccc2cc1Nc1ncc2c(n1)n(C1CCS(=O)(=O)CC1)c(=O)n2C
Aliases
BDBM648258 (preferred) US11884671, Example 35 (source_name) BDBM648258 (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:BDBM648258 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM648258 Open - 10.7270/Q2VH5T1T
PubChem CID146275584 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2ncccc2cc1Nc1ncc2c(n1)n(C1CCS(=O)(=O)CC1)c(=O)n2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032041/BDB032041.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032041/BDB032041.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032041/BDB032041.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032041/BDB032041.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032041/BDB032041.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM648258 IC50 >10000 nM Low DOI: 10.7270/Q2VH5T1T 1