< Back to small molecule database

BDBM50298195

E3L051388
Internal ID: BDB051388
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051388/BDB051388.sdf
Basic Properties
Compound ID
E3L051388
Internal ID
BDB051388
Molecular formula
C26H44N4O6
Molecular weight
508.660000
Exact mass
508.326085
XLogP
2.0750
TPSA
143.2200
HBA / HBD
7 / 4
Rotatable bonds
15
Heavy atoms / rings
36 / 1
Activity summary
IC50 unknown 100.00000000 nM
1 activity record(s) imported
InChIKey
ZSZRPUJYXHTOID-COPCDDAFSA-N
SMILES
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(OC)c(CCNC(=O)OC)c1)C(C)C
Aliases
BDBM50298195 (preferred) methyl 5-(((2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl)(isopropyl)carbamoyl)-2-methoxyphenethylcarbamate (source_name) BDBM50298195 (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:BDBM50298195 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50298195 Open - 10.1016/j.bmcl.2009.05.128 PMID: 19615901
PubChem CID45267708 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(=O)c1ccc(OC)c(CCNC(=O)OC)c1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051388/BDB051388.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051388/BDB051388.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051388/BDB051388.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051388/BDB051388.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051388/BDB051388.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50298195 IC50 100 nM High DOI: 10.1016/j.bmcl.2009.05.128
PMID: 19615901 		1