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BDBM50022364

E3L044128
Internal ID: BDB044128
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044128/BDB044128.sdf
Basic Properties
Compound ID
E3L044128
Internal ID
BDB044128
Molecular formula
C35H55N5O8S
Molecular weight
705.919000
Exact mass
705.377135
XLogP
3.5749
TPSA
188.8100
HBA / HBD
9 / 5
Rotatable bonds
17
Heavy atoms / rings
49 / 3
Activity summary
IC50 unknown 5.50000000 nM
1 activity record(s) imported
InChIKey
KWNSHLULLUMPEV-ZZDWIIDQSA-N
SMILES
CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OCc1ccccc1
Aliases
BDBM50022364 (preferred) BDBM50022364 (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:BDBM50022364 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022364 Open - 10.1021/jm00394a035 PMID: 3118024
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044128/BDB044128.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044128/BDB044128.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044128/BDB044128.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044128/BDB044128.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044128/BDB044128.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022364 IC50 5.5 nM Very high DOI: 10.1021/jm00394a035
PMID: 3118024 		1