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BDBM50285792

E3L050984
Internal ID: BDB050984
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050984/BDB050984.sdf
Basic Properties
Compound ID
E3L050984
Internal ID
BDB050984
Molecular formula
C33H52N4O6S
Molecular weight
632.868000
Exact mass
632.360756
XLogP
3.0431
TPSA
148.0700
HBA / HBD
7 / 5
Rotatable bonds
15
Heavy atoms / rings
44 / 3
Activity summary
IC50 unknown 0.30000000 nM
1 activity record(s) imported
InChIKey
KLFQGGGSRXYUFY-VFFRCKCKSA-N
SMILES
CSC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCC(=O)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Aliases
BDBM50285792 (preferred) BDBM50285792 (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:BDBM50285792 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50285792 Open - 10.1016/0960-894X(95)00456-4
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCC(=O)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050984/BDB050984.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050984/BDB050984.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050984/BDB050984.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050984/BDB050984.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050984/BDB050984.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50285792 IC50 0.3 nM Very high DOI: 10.1016/0960-894X(95)00456-4 1