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BDBM50046797

E3L044897
Internal ID: BDB044897
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044897/BDB044897.sdf
Basic Properties
Compound ID
E3L044897
Internal ID
BDB044897
Molecular formula
C35H54N4O6S
Molecular weight
658.906000
Exact mass
658.376406
XLogP
3.7473
TPSA
141.0900
HBA / HBD
8 / 4
Rotatable bonds
19
Heavy atoms / rings
46 / 3
Activity summary
IC50 unknown 4.10000000 nM
1 activity record(s) imported
InChIKey
GBOVHHNOKBBNPT-QCZWDIFZSA-N
SMILES
COCCN(C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cscn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Aliases
BDBM50046797 (preferred) BDBM50046797 (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:BDBM50046797 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50046797 Open - 10.1021/jm00056a006 PMID: 8474102
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCN(C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cscn1)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/BDB044897/BDB044897.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044897/BDB044897.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044897/BDB044897.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044897/BDB044897.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044897/BDB044897.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50046797 IC50 4.1 nM Very high DOI: 10.1021/jm00056a006
PMID: 8474102 		1