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BDBM50005443

E3L043303
Internal ID: BDB043303
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043303/BDB043303.sdf
Basic Properties
Compound ID
E3L043303
Internal ID
BDB043303
Molecular formula
C31H49F3N4O8S
Molecular weight
694.814000
Exact mass
694.322320
XLogP
2.0086
TPSA
166.5300
HBA / HBD
8 / 5
Rotatable bonds
17
Heavy atoms / rings
47 / 3
Activity summary
IC50 unknown 0.18000000 nM
1 activity record(s) imported
InChIKey
OLVKUCXGMNZXGZ-JXSHCWFBSA-N
SMILES
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)OCC(F)(F)F
Aliases
BDBM50005443 (preferred) N-[(1-Cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-(2,2,2-trifluoro-ethoxy)-methyl]-2-(morpholine-4-sulfonylamino)-3-phenyl-propionamide (source_name) BDBM50005443 (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:BDBM50005443 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50005443 Open - 10.1021/jm00084a008 PMID: 1552498
PubChem CID15659174 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)OCC(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043303/BDB043303.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043303/BDB043303.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043303/BDB043303.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043303/BDB043303.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043303/BDB043303.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50005443 IC50 0.18 nM Very high DOI: 10.1021/jm00084a008
PMID: 1552498 		1