< Back to small molecule database

BDBM50066262

E3L045272
Internal ID: BDB045272
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045272/BDB045272.sdf
Basic Properties
Compound ID
E3L045272
Internal ID
BDB045272
Molecular formula
C28H41N3O4
Molecular weight
483.653000
Exact mass
483.309707
XLogP
3.8999
TPSA
72.0600
HBA / HBD
6 / 2
Rotatable bonds
13
Heavy atoms / rings
35 / 3
Activity summary
IC50 unknown 5850.00000000 nM
1 activity record(s) imported
InChIKey
OLCBDZOSTAUIBI-DYCCLRLQSA-N
SMILES
COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(C)c2ccccc2)C(C)C)ccc1OC
Aliases
BDBM50066262 (preferred) 4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4S)-4-(1-phenylethylamino)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (source_name) BDBM50066262 (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:BDBM50066262 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50066262 Open - 10.1016/j.bmcl.2015.02.039 PMID: 25782742
PubChem CID118727802 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(C)c2ccccc2)C(C)C)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045272/BDB045272.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045272/BDB045272.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045272/BDB045272.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045272/BDB045272.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045272/BDB045272.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50066262 IC50 5850 nM Low DOI: 10.1016/j.bmcl.2015.02.039
PMID: 25782742 		1