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BDBM50028312

E3L044590
Internal ID: BDB044590
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044590/BDB044590.sdf
Basic Properties
Compound ID
E3L044590
Internal ID
BDB044590
Molecular formula
C26H50N4O5
Molecular weight
498.709000
Exact mass
498.378121
XLogP
2.1222
TPSA
136.6300
HBA / HBD
5 / 5
Rotatable bonds
16
Heavy atoms / rings
35 / 0
Activity summary
IC50 unknown 140000.00000000 nM
1 activity record(s) imported
InChIKey
JQOFUZAKCVQZTH-DUPGXGGSSA-N
SMILES
CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)C(CC(C)C)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C
Aliases
BDBM50028312 (preferred) (3S)-3-hydroxy-6-methyl-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2R)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]heptanamide (source_name) BDBM50028312 (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:BDBM50028312 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50028312 Open - 10.1021/jm00175a006 PMID: 6767029
PubChem CID44340366 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)C(CC(C)C)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044590/BDB044590.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044590/BDB044590.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044590/BDB044590.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044590/BDB044590.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044590/BDB044590.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50028312 IC50 140000 nM Low DOI: 10.1021/jm00175a006
PMID: 6767029 		1