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BDBM50298202

E3L051395
Internal ID: BDB051395
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051395/BDB051395.sdf
Basic Properties
Compound ID
E3L051395
Internal ID
BDB051395
Molecular formula
C21H37N3O5S
Molecular weight
443.610000
Exact mass
443.245392
XLogP
1.7250
TPSA
121.9600
HBA / HBD
6 / 3
Rotatable bonds
13
Heavy atoms / rings
30 / 1
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
GGIQKEHIZONYJO-UXPWSPDFSA-N
SMILES
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(C)C)S(=O)(=O)c1ccc(OC)cc1
Aliases
BDBM50298202 (preferred) (2R,4S,5S)-5-amino-N-butyl-4-hydroxy-6-[(4-methoxyphenyl)sulfonyl-propan-2-ylamino]-2-methylhexanamide (source_name) BDBM50298202 (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:BDBM50298202 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50298202 Open - 10.1016/j.bmcl.2009.05.128 PMID: 19615901
PubChem CID45271101 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(C)C)S(=O)(=O)c1ccc(OC)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051395/BDB051395.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051395/BDB051395.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051395/BDB051395.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051395/BDB051395.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051395/BDB051395.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50298202 IC50 >100000 nM Low DOI: 10.1016/j.bmcl.2009.05.128
PMID: 19615901 		1