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BDBM50298201

E3L051394
Internal ID: BDB051394
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051394/BDB051394.sdf
Basic Properties
Compound ID
E3L051394
Internal ID
BDB051394
Molecular formula
C25H45N3O7S
Molecular weight
531.716000
Exact mass
531.297822
XLogP
2.1403
TPSA
140.4200
HBA / HBD
8 / 3
Rotatable bonds
18
Heavy atoms / rings
36 / 1
Activity summary
IC50 unknown 300.00000000 nM
1 activity record(s) imported
InChIKey
HKGJUUIKGOANAU-HJNYFJLDSA-N
SMILES
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(C)C)S(=O)(=O)c1ccc(OC)c(OCCCOC)c1
Aliases
BDBM50298201 (preferred) (2R,4S,5S)-5-amino-N-butyl-4-hydroxy-6-[[4-methoxy-3-(3-methoxypropoxy)phenyl]sulfonyl-propan-2-ylamino]-2-methylhexanamide (source_name) BDBM50298201 (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:BDBM50298201 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50298201 Open - 10.1016/j.bmcl.2009.05.128 PMID: 19615901
PubChem CID45267713 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)c(OCCCOC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051394/BDB051394.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051394/BDB051394.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051394/BDB051394.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051394/BDB051394.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051394/BDB051394.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50298201 IC50 300 nM Moderate DOI: 10.1016/j.bmcl.2009.05.128
PMID: 19615901 		1