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BDBM50406088

E3L055232
Internal ID: BDB055232
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055232/BDB055232.sdf
Basic Properties
Compound ID
E3L055232
Internal ID
BDB055232
Molecular formula
C35H57N3O6
Molecular weight
615.856000
Exact mass
615.424737
XLogP
5.0441
TPSA
136.9900
HBA / HBD
6 / 5
Rotatable bonds
16
Heavy atoms / rings
44 / 2
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
KMIWCPRVDHQNGQ-ZRWAQKTFSA-N
SMILES
C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(C)C
Aliases
BDBM50406088 (preferred) BDBM50406088 (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:BDBM50406088 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50406088 Open - 10.1021/jm00163a059 PMID: 2404121
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055232/BDB055232.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055232/BDB055232.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055232/BDB055232.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055232/BDB055232.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055232/BDB055232.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50406088 IC50 20 nM High DOI: 10.1021/jm00163a059
PMID: 2404121 		1