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BDBM50285794

E3L050986
Internal ID: BDB050986
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050986/BDB050986.sdf
Basic Properties
Compound ID
E3L050986
Internal ID
BDB050986
Molecular formula
C32H44N4O6S
Molecular weight
612.793000
Exact mass
612.298156
XLogP
2.3711
TPSA
148.0700
HBA / HBD
7 / 5
Rotatable bonds
14
Heavy atoms / rings
43 / 3
Activity summary
IC50 unknown 110.00000000 nM
2 activity record(s) imported
InChIKey
YNGVVKLGMYKKKA-VNDOHOEKSA-N
SMILES
CSC[C@H](NC(=O)CNC(=O)N1CCC(=O)CC1)C(=O)N[C@@H](Cc1cccc(-c2ccccc2)c1)[C@@H](O)[C@@H](O)CC(C)C
Aliases
BDBM50285794 (preferred) BDBM50285794 (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:BDBM50285794 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50285794 Open - 10.1016/0960-894X(95)00456-4; 10.1021/jm901885s PMID: 20731374
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSC[C@H](NC(=O)CNC(=O)N1CCC(=O)CC1)C(=O)N[C@@H](Cc1cccc(-c2ccccc2)c1)[C@@H](O)[C@@H](O)CC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050986/BDB050986.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050986/BDB050986.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050986/BDB050986.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050986/BDB050986.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050986/BDB050986.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50285794 IC50 110 nM Moderate DOI: 10.1016/0960-894X(95)00456-4 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50285794 IC50 110 nM Moderate DOI: 10.1021/jm901885s
PMID: 20731374 		1