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BDBM50005446

E3L043306
Internal ID: BDB043306
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043306/BDB043306.sdf
Basic Properties
Compound ID
E3L043306
Internal ID
BDB043306
Molecular formula
C40H51N3O6S
Molecular weight
701.930000
Exact mass
701.349857
XLogP
5.3255
TPSA
141.6700
HBA / HBD
6 / 4
Rotatable bonds
17
Heavy atoms / rings
50 / 4
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
QBUNDQLKVGANHX-AVFYAHPBSA-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)=O
Aliases
BDBM50005446 (preferred) (3S,4S)-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]-4-[[2-methylsulfonyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]heptanamide (source_name) BDBM50005446 (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:BDBM50005446 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50005446 Open - 10.1021/jm00084a008 PMID: 1552498
PubChem CID15659153 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)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043306/BDB043306.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043306/BDB043306.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043306/BDB043306.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043306/BDB043306.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043306/BDB043306.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50005446 IC50 >1000 nM Moderate DOI: 10.1021/jm00084a008
PMID: 1552498 		1