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BDBM50023072

E3L044421
Internal ID: BDB044421
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044421/BDB044421.sdf
Basic Properties
Compound ID
E3L044421
Internal ID
BDB044421
Molecular formula
C33H49N3O5S
Molecular weight
599.838000
Exact mass
599.339293
XLogP
4.8849
TPSA
116.7600
HBA / HBD
6 / 4
Rotatable bonds
16
Heavy atoms / rings
42 / 2
Activity summary
IC50 unknown 4200.00000000 nM
1 activity record(s) imported
InChIKey
LNIDEKFLCFWKTP-JSRHHAARSA-N
SMILES
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CCSCCc1ccccc1
Aliases
BDBM50023072 (preferred) {1-[1-(2-Hydroxy-1-isobutyl-4-phenethylsulfanyl-butylcarbamoyl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester (source_name) BDBM50023072 (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:BDBM50023072 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50023072 Open - 10.1021/jm00393a008 PMID: 3309313
PubChem CID13891089 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CCSCCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044421/BDB044421.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044421/BDB044421.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044421/BDB044421.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044421/BDB044421.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044421/BDB044421.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50023072 IC50 4200 nM Low DOI: 10.1021/jm00393a008
PMID: 3309313 		1