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BDBM50023034

E3L044385
Internal ID: BDB044385
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044385/BDB044385.sdf
Basic Properties
Compound ID
E3L044385
Internal ID
BDB044385
Molecular formula
C30H47N5O7S
Molecular weight
621.801000
Exact mass
621.319620
XLogP
2.2880
TPSA
179.5800
HBA / HBD
8 / 5
Rotatable bonds
15
Heavy atoms / rings
43 / 2
Activity summary
IC50 unknown 200.00000000 nM
1 activity record(s) imported
InChIKey
BOCFHWQRLDPGEF-KEVKATSASA-N
SMILES
CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)CS(=O)(=O)C(C)C
Aliases
BDBM50023034 (preferred) {1-[1-{1-[1-Hydroxy-2-(propane-2-sulfonyl)-ethyl]-3-methyl-butylcarbamoyl}-2-(1H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester (source_name) BDBM50023034 (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:BDBM50023034 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50023034 Open - 10.1021/jm00392a015 PMID: 3305946
PubChem CID90663747 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](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)CS(=O)(=O)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044385/BDB044385.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044385/BDB044385.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044385/BDB044385.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044385/BDB044385.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044385/BDB044385.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50023034 IC50 200 nM Moderate DOI: 10.1021/jm00392a015
PMID: 3305946 		1