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BDBM50230581

E3L049045
Internal ID: BDB049045
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB049045/BDB049045.sdf
Basic Properties
Compound ID
E3L049045
Internal ID
BDB049045
Molecular formula
C40H51N3O5S
Molecular weight
685.931000
Exact mass
685.354943
XLogP
5.6594
TPSA
130.5900
HBA / HBD
5 / 4
Rotatable bonds
17
Heavy atoms / rings
49 / 4
Activity summary
IC50 unknown 615.00000000 nM
1 activity record(s) imported
InChIKey
RMMRRARTMXNOIH-DMGIEUFRSA-N
SMILES
CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)[S+](C)[O-]
Aliases
BDBM50230581 (preferred) (3S,4S)-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]-4-[[2-methylsulfinyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]heptanamide (source_name) BDBM50230581 (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:BDBM50230581 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50230581 Open - 10.1021/jm00084a008 PMID: 1552498
PubChem CID15177204 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)[S+](C)[O-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049045/BDB049045.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049045/BDB049045.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049045/BDB049045.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049045/BDB049045.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049045/BDB049045.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50230581 IC50 615 nM Moderate DOI: 10.1021/jm00084a008
PMID: 1552498 		1