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BDBM50330353

E3L052887
Internal ID: BDB052887
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052887/BDB052887.sdf
Basic Properties
Compound ID
E3L052887
Internal ID
BDB052887
Molecular formula
C34H43N3O8
Molecular weight
621.731000
Exact mass
621.305015
XLogP
3.0885
TPSA
108.0300
HBA / HBD
9 / 1
Rotatable bonds
16
Heavy atoms / rings
45 / 5
Activity summary
IC50 unknown 0.68000000 nM
1 activity record(s) imported
InChIKey
YRPYLNFZCQQUNP-BNQSOOPWSA-N
SMILES
COCCCN1C(=O)COC2C=CC(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)=CC21
Aliases
BDBM50330353 (preferred) 6-(((R)-1-(4-(3-(2-methoxybenzyloxy)propoxy)phenyl)-6-oxopiperazin-2-yl)methoxy)-4-(3-methoxypropyl)-4,4a-dihydro-2H-benzo[b][1,4]oxazin-3(8aH)-one (source_name) BDBM50330353 (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:BDBM50330353 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50330353 Open - 10.1021/jm901885s PMID: 20731374
PubChem CID52950192 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCN1C(=O)COC2C=CC(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)=CC21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052887/BDB052887.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052887/BDB052887.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052887/BDB052887.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052887/BDB052887.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052887/BDB052887.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50330353 IC50 0.68 nM Very high DOI: 10.1021/jm901885s
PMID: 20731374 		1