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BDBM50282596

E3L050925
Internal ID: BDB050925
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050925/BDB050925.sdf
Basic Properties
Compound ID
E3L050925
Internal ID
BDB050925
Molecular formula
C40H56N4O9S
Molecular weight
768.974000
Exact mass
768.376800
XLogP
3.3932
TPSA
208.0700
HBA / HBD
8 / 6
Rotatable bonds
20
Heavy atoms / rings
54 / 4
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
AMIZGVJLOOQAEV-ZTLDWJDHSA-N
SMILES
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC1CS(=O)(=O)c2ccccc21)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCCC(=O)O
Aliases
BDBM50282596 (preferred) BDBM50282596 (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:BDBM50282596 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50282596 Open - 10.1016/S0960-894X(01)80347-4
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC1CS(=O)(=O)c2ccccc21)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050925/BDB050925.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050925/BDB050925.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050925/BDB050925.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050925/BDB050925.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050925/BDB050925.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50282596 IC50 55 nM High DOI: 10.1016/S0960-894X(01)80347-4 1