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BDBM50023048

E3L044398
Internal ID: BDB044398
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044398/BDB044398.sdf
Basic Properties
Compound ID
E3L044398
Internal ID
BDB044398
Molecular formula
C29H49N3O5S
Molecular weight
551.794000
Exact mass
551.339293
XLogP
4.2982
TPSA
116.7600
HBA / HBD
6 / 4
Rotatable bonds
15
Heavy atoms / rings
38 / 1
Activity summary
IC50 unknown 1500.00000000 nM
1 activity record(s) imported
InChIKey
OBCXXNDAIQTKQH-UHRQBARKSA-N
SMILES
CC(C)CCSC[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
BDBM50023048 (preferred) [1-(1-{1-[1-Hydroxy-2-(3-methyl-butylsulfanyl)-ethyl]-3-methyl-butylcarbamoyl}-ethylcarbamoyl)-2-phenyl-ethyl]-carbamic acid tert-butyl ester (source_name) BDBM50023048 (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:BDBM50023048 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50023048 Open - 10.1021/jm00392a015 PMID: 3305946
PubChem CID90663776 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CCSC[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/BDB044398/BDB044398.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044398/BDB044398.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044398/BDB044398.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044398/BDB044398.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044398/BDB044398.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50023048 IC50 1500 nM Low DOI: 10.1021/jm00392a015
PMID: 3305946 		1