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BDBM50023066

E3L044416
Internal ID: BDB044416
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044416/BDB044416.sdf
Basic Properties
Compound ID
E3L044416
Internal ID
BDB044416
Molecular formula
C30H51N3O6S
Molecular weight
581.820000
Exact mass
581.349857
XLogP
3.7038
TPSA
139.8200
HBA / HBD
6 / 4
Rotatable bonds
16
Heavy atoms / rings
40 / 1
Activity summary
IC50 unknown 5200.00000000 nM
1 activity record(s) imported
InChIKey
JPMPDUJPBTUPBU-ZRZVQAIVSA-N
SMILES
CC(C)CC[S+]([O-])CC[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Aliases
BDBM50023066 (preferred) (1-{1-[2-Hydroxy-1-isobutyl-4-(3-methyl-butane-1-sulfinyl)-butylcarbamoyl]-ethylcarbamoyl}-2-phenyl-ethyl)-carbamic acid tert-butyl ester (source_name) BDBM50023066 (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:BDBM50023066 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50023066 Open - 10.1021/jm00393a008 PMID: 3309313
PubChem CID13891095 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC[S+]([O-])CC[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044416/BDB044416.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044416/BDB044416.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044416/BDB044416.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044416/BDB044416.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044416/BDB044416.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50023066 IC50 5200 nM Low DOI: 10.1021/jm00393a008
PMID: 3309313 		1