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BDBM50042814

E3L044807
Internal ID: BDB044807
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044807/BDB044807.sdf
Basic Properties
Compound ID
E3L044807
Internal ID
BDB044807
Molecular formula
C40H47N5O5
Molecular weight
677.846000
Exact mass
677.357720
XLogP
5.1467
TPSA
136.6500
HBA / HBD
6 / 4
Rotatable bonds
16
Heavy atoms / rings
50 / 5
Activity summary
IC50 unknown 62.00000000 nM
1 activity record(s) imported
InChIKey
UWBGLUNBUMFOSR-UHFFFAOYSA-N
SMILES
CON(C)C(=O)CC(O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
Aliases
BDBM50042814 (preferred) 3-hydroxy-4-[[3-(1H-imidazol-5-yl)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]propanoyl]amino]-N-methoxy-N,6-dimethylheptanamide (source_name) BDBM50042814 (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:BDBM50042814 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50042814 Open - 10.1021/jm00076a008 PMID: 8254610
PubChem CID44349967 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CON(C)C(=O)CC(O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044807/BDB044807.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044807/BDB044807.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044807/BDB044807.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044807/BDB044807.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044807/BDB044807.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50042814 IC50 62 nM High DOI: 10.1021/jm00076a008
PMID: 8254610 		1