< Back to small molecule database

BDBM50066251

E3L045261
Internal ID: BDB045261
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045261/BDB045261.sdf
Basic Properties
Compound ID
E3L045261
Internal ID
BDB045261
Molecular formula
C28H39N3O5
Molecular weight
497.636000
Exact mass
497.288971
XLogP
2.9080
TPSA
89.1300
HBA / HBD
6 / 2
Rotatable bonds
13
Heavy atoms / rings
36 / 3
Activity summary
IC50 unknown 170.00000000 nM
1 activity record(s) imported
InChIKey
GPRLSDRLVIKSPY-BJKOFHAPSA-N
SMILES
COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(=O)Cc2ccccc2)C(C)C)ccc1OC
Aliases
BDBM50066251 (preferred) 4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4S)-4-[(2-phenylacetyl)amino]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (source_name) BDBM50066251 (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:BDBM50066251 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50066251 Open - 10.1016/j.bmcl.2015.02.039 PMID: 25782742
PubChem CID59272028 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]2NC(=O)Cc2ccccc2)C(C)C)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045261/BDB045261.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045261/BDB045261.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045261/BDB045261.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045261/BDB045261.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045261/BDB045261.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50066251 IC50 170 nM Moderate DOI: 10.1016/j.bmcl.2015.02.039
PMID: 25782742 		1