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BDBM50282788

E3L050959
Internal ID: BDB050959
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050959/BDB050959.sdf
Basic Properties
Compound ID
E3L050959
Internal ID
BDB050959
Molecular formula
C25H42N2O4
Molecular weight
434.621000
Exact mass
434.314458
XLogP
4.4520
TPSA
87.6600
HBA / HBD
4 / 3
Rotatable bonds
12
Heavy atoms / rings
31 / 1
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
JWORGZYGSSUPNL-MXNKGDRCSA-N
SMILES
CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](C[C@@H](C)Cc1ccccc1)NC(=O)OC(C)(C)C
Aliases
BDBM50282788 (preferred) [(1S,2S,4R)-4-Butylcarbamoyl-2-hydroxy-1-((S)-2-methyl-3-phenyl-propyl)-pentyl]-carbamic acid tert-butyl ester (source_name) BDBM50282788 (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:BDBM50282788 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50282788 Open - 10.1016/S0960-894X(00)80364-9
PubChem CID9910816 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](C[C@@H](C)Cc1ccccc1)NC(=O)OC(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050959/BDB050959.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050959/BDB050959.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050959/BDB050959.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050959/BDB050959.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050959/BDB050959.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50282788 IC50 >100000 nM Low DOI: 10.1016/S0960-894X(00)80364-9 1