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BDBM50066161

E3L045253
Internal ID: BDB045253
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045253/BDB045253.sdf
Basic Properties
Compound ID
E3L045253
Internal ID
BDB045253
Molecular formula
C30H43N3O6
Molecular weight
541.689000
Exact mass
541.315186
XLogP
4.4266
TPSA
98.3600
HBA / HBD
7 / 2
Rotatable bonds
14
Heavy atoms / rings
39 / 3
Activity summary
IC50 unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
ZMRQCBOLJYFEEJ-JIMJEQGWSA-N
SMILES
CC[C@@H](OC(=O)N[C@@H]1CNC[C@H]1CN(C(=O)c1ccc(OC)c(OCCCOC)c1)C(C)C)c1ccccc1
Aliases
BDBM50066161 (preferred) [(1R)-1-phenylpropyl] N-[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]carbamate (source_name) BDBM50066161 (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:BDBM50066161 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50066161 Open - 10.1016/j.bmcl.2015.02.039 PMID: 25782742
PubChem CID59272065 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](OC(=O)N[C@@H]1CNC[C@H]1CN(C(=O)c1ccc(OC)c(OCCCOC)c1)C(C)C)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045253/BDB045253.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045253/BDB045253.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045253/BDB045253.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045253/BDB045253.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045253/BDB045253.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50066161 IC50 15 nM High DOI: 10.1016/j.bmcl.2015.02.039
PMID: 25782742 		1