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US20240327385, Example 30

E3L034655
Internal ID: BDB034655
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB034655/BDB034655.sdf
Basic Properties
Compound ID
E3L034655
Internal ID
BDB034655
Molecular formula
C24H34N6O3
Molecular weight
454.575000
Exact mass
454.269239
XLogP
2.7050
TPSA
105.4100
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
33 / 5
Activity summary
IC50 < 50.00000000 nM
1 activity record(s) imported
InChIKey
WSNCUPJCZVUKCY-IJHRGXPZSA-N
SMILES
Cc1noc(C2CNC[C@@H](N(CC(C)C)C(=O)c3ncc(C4CC4)cc3NC3COC3)C2)n1
Aliases
BDBM698975 (preferred) US20240327385, Example 30 (source_name) BDBM698975 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00797 REN
Renin		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM698975 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM698975 Open - 10.7270/Q24X5D8M
PubChem CID171482652 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc(C2CNC[C@@H](N(CC(C)C)C(=O)c3ncc(C4CC4)cc3NC3COC3)C2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034655/BDB034655.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034655/BDB034655.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034655/BDB034655.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034655/BDB034655.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034655/BDB034655.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM698975 IC50 <50 nM High DOI: 10.7270/Q24X5D8M 1