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BDBM50022378

E3L044142
Internal ID: BDB044142
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044142/BDB044142.sdf
Basic Properties
Compound ID
E3L044142
Internal ID
BDB044142
Molecular formula
C36H53N3O7S
Molecular weight
671.901000
Exact mass
671.360422
XLogP
4.4892
TPSA
150.9000
HBA / HBD
7 / 4
Rotatable bonds
15
Heavy atoms / rings
47 / 3
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
MRGXHFZESRGLTB-YDPTYEFTSA-N
SMILES
CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Aliases
BDBM50022378 (preferred) (1-{1-[1-Cyclohexylmethyl-2-hydroxy-3-(propane-2-sulfonyl)-propylcarbamoyl]-2-phenyl-ethylcarbamoyl}-2-phenyl-ethyl)-carbamic acid tert-butyl ester (source_name) BDBM50022378 (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:BDBM50022378 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022378 Open - 10.1021/jm00394a035 PMID: 3118024
PubChem CID13892844 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccccc1)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/BDB044142/BDB044142.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044142/BDB044142.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044142/BDB044142.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044142/BDB044142.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044142/BDB044142.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022378 IC50 30 nM High DOI: 10.1021/jm00394a035
PMID: 3118024 		1