< Back to small molecule database

BDBM50280493

E3L050874
Internal ID: BDB050874
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050874/BDB050874.sdf
Basic Properties
Compound ID
E3L050874
Internal ID
BDB050874
Molecular formula
C30H44F3N3O5
Molecular weight
583.692000
Exact mass
583.323306
XLogP
5.2399
TPSA
113.6000
HBA / HBD
5 / 3
Rotatable bonds
12
Heavy atoms / rings
41 / 2
Activity summary
IC50 unknown 250.00000000 nM
1 activity record(s) imported
InChIKey
NRSNVZFGGSLOQS-HJOGWXRNSA-N
SMILES
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)F
Aliases
BDBM50280493 (preferred) {(S)-1-[(S)-1-((S)-1-Cyclohexylmethyl-3,3,3-trifluoro-2-oxo-propylcarbamoyl)-3-methyl-butylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester (source_name) BDBM50280493 (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:BDBM50280493 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50280493 Open - 10.1016/S0960-894X(00)80383-2
PubChem CID44373189 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](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050874/BDB050874.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050874/BDB050874.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050874/BDB050874.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050874/BDB050874.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050874/BDB050874.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50280493 IC50 250 nM Moderate DOI: 10.1016/S0960-894X(00)80383-2 1