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BDBM50065670

E3L045223
Internal ID: BDB045223
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045223/BDB045223.sdf
Basic Properties
Compound ID
E3L045223
Internal ID
BDB045223
Molecular formula
C25H39N3O6
Molecular weight
477.602000
Exact mass
477.283886
XLogP
2.7815
TPSA
89.5700
HBA / HBD
7 / 1
Rotatable bonds
11
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 1150.00000000 nM
1 activity record(s) imported
InChIKey
TTXDVWYBUVWJCA-NZQKXSOJSA-N
SMILES
COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)N2CCCC2)C(C)C)ccc1OC
Aliases
BDBM50065670 (preferred) [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] pyrrolidine-1-carboxylate (source_name) BDBM50065670 (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:BDBM50065670 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50065670 Open - 10.1016/j.bmcl.2015.02.040 PMID: 25754490
PubChem CID59272061 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)N2CCCC2)C(C)C)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045223/BDB045223.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045223/BDB045223.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045223/BDB045223.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045223/BDB045223.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045223/BDB045223.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50065670 IC50 1150 nM Low DOI: 10.1016/j.bmcl.2015.02.040
PMID: 25754490 		1