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BDBM50330354

E3L052888
Internal ID: BDB052888
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052888/BDB052888.sdf
Basic Properties
Compound ID
E3L052888
Internal ID
BDB052888
Molecular formula
C34H43N3O7S
Molecular weight
637.799000
Exact mass
637.282172
XLogP
3.8051
TPSA
98.8000
HBA / HBD
9 / 1
Rotatable bonds
16
Heavy atoms / rings
45 / 5
Activity summary
IC50 unknown 0.18000000 nM
1 activity record(s) imported
InChIKey
HSJWUUYRCREWLB-BNQSOOPWSA-N
SMILES
COCCCN1C(=O)COC2C=CC(SC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)=CC21
Aliases
BDBM50330354 (preferred) 6-(((R)-1-(4-(3-(2-methoxybenzyloxy)propoxy)phenyl)-6-oxopiperazin-2-yl)methylthio)-4-(3-methoxypropyl)-4,4a-dihydro-2H-benzo[b][1,4]oxazin-3(8aH)-one (source_name) BDBM50330354 (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:BDBM50330354 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50330354 Open - 10.1021/jm901885s PMID: 20731374
PubChem CID52941036 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCN1C(=O)COC2C=CC(SC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)=CC21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052888/BDB052888.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052888/BDB052888.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052888/BDB052888.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052888/BDB052888.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052888/BDB052888.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50330354 IC50 0.18 nM Very high DOI: 10.1021/jm901885s
PMID: 20731374 		1