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BDBM50016049

E3L043909
Internal ID: BDB043909
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043909/BDB043909.sdf
Basic Properties
Compound ID
E3L043909
Internal ID
BDB043909
Molecular formula
C38H56N4O5
Molecular weight
648.889000
Exact mass
648.425071
XLogP
4.8355
TPSA
136.6300
HBA / HBD
5 / 5
Rotatable bonds
20
Heavy atoms / rings
47 / 2
Activity summary
IC50 unknown 13000.00000000 nM
1 activity record(s) imported
InChIKey
QCJRQMMZRKTPQU-ZAGDJDBJSA-N
SMILES
CC(C)CC(=O)N[C@H](/C=C/CC(=O)N[C@@H](CC(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1)Cc1ccccc1
Aliases
BDBM50016049 (preferred) (4S)-N-[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methyl-4-[[(E,5S)-5-(3-methylbutanoylamino)-6-phenylhex-3-enoyl]amino]heptanamide (source_name) BDBM50016049 (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:BDBM50016049 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50016049 Open - 10.1021/jm00164a058 PMID: 2405159
PubChem CID44380986 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC(=O)N[C@H](/C=C/CC(=O)N[C@@H](CC(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1)Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043909/BDB043909.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043909/BDB043909.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043909/BDB043909.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043909/BDB043909.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043909/BDB043909.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50016049 IC50 13000 nM Low DOI: 10.1021/jm00164a058
PMID: 2405159 		1