< Back to small molecule database

BDBM50005417

E3L043278
Internal ID: BDB043278
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043278/BDB043278.sdf
Basic Properties
Compound ID
E3L043278
Internal ID
BDB043278
Molecular formula
C31H52N4O7S2
Molecular weight
656.912000
Exact mass
656.327742
XLogP
2.1828
TPSA
157.3000
HBA / HBD
8 / 5
Rotatable bonds
17
Heavy atoms / rings
44 / 3
Activity summary
IC50 unknown 0.10000000 nM
2 activity record(s) imported
InChIKey
KJPRBAWNGKPDKH-YYSMLTSASA-N
SMILES
CCSC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Aliases
BDBM50005417 (preferred) N-[(1-Cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-ethylsulfanyl-methyl]-2-(morpholine-4-sulfonylamino)-3-phenyl-propionamide (source_name) BDBM50005417 (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:BDBM50005417 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50005417 Open - 10.1021/jm00084a008; 10.1021/jm00076a008 PMID: 1552498; 8254610
PubChem CID15659169 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCSC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043278/BDB043278.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043278/BDB043278.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043278/BDB043278.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043278/BDB043278.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043278/BDB043278.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50005417 IC50 0.13 nM Very high DOI: 10.1021/jm00084a008
PMID: 1552498 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50005417 IC50 0.1 nM Very high DOI: 10.1021/jm00076a008
PMID: 8254610 		1