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BDBM698964

E3L034644
Internal ID: BDB034644
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB034644/BDB034644.sdf
Basic Properties
Compound ID
E3L034644
Internal ID
BDB034644
Molecular formula
C30H47N5O4
Molecular weight
541.737000
Exact mass
541.362805
XLogP
3.2620
TPSA
96.0300
HBA / HBD
7 / 2
Rotatable bonds
10
Heavy atoms / rings
39 / 5
Activity summary
IC50 < 250.00000000 nM
1 activity record(s) imported
InChIKey
HEGJDZSDMYYVJB-PUHDZGQXSA-N
SMILES
CC[C@H]1COCCN1C(=O)[C@H]1CNC[C@@H](N(CC(C)C)C(=O)c2ncc(C3CC3)cc2N[C@H]2C[C@H](OC)C2)C1
Aliases
BDBM698964 (preferred) BDBM698964 (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:BDBM698964 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM698964 Open - 10.7270/Q24X5D8M
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H]1COCCN1C(=O)[C@H]1CNC[C@@H](N(CC(C)C)C(=O)c2ncc(C3CC3)cc2N[C@H]2C[C@H](OC)C2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034644/BDB034644.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034644/BDB034644.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034644/BDB034644.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034644/BDB034644.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034644/BDB034644.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM698964 IC50 <250 nM Uncertain DOI: 10.7270/Q24X5D8M 1