< Back to small molecule database

BDBM50065684

E3L045236
Internal ID: BDB045236
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045236/BDB045236.sdf
Basic Properties
Compound ID
E3L045236
Internal ID
BDB045236
Molecular formula
C27H38N2O5
Molecular weight
470.610000
Exact mass
470.278072
XLogP
3.7659
TPSA
69.2600
HBA / HBD
6 / 1
Rotatable bonds
13
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 3150.00000000 nM
1 activity record(s) imported
InChIKey
HEBOCTIWHACMIH-ZEQKJWHPSA-N
SMILES
COCCCOc1cc(C(=O)N(C[C@H]2CNC[C@H]2OCc2ccccc2)C(C)C)ccc1OC
Aliases
BDBM50065684 (preferred) 4-methoxy-3-(3-methoxypropoxy)-N-[[(3R,4S)-4-phenylmethoxypyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (source_name) BDBM50065684 (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:BDBM50065684 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50065684 Open - 10.1016/j.bmcl.2015.02.040 PMID: 25754490
PubChem CID118730134 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]2OCc2ccccc2)C(C)C)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045236/BDB045236.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045236/BDB045236.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045236/BDB045236.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045236/BDB045236.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045236/BDB045236.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50065684 IC50 3150 nM Low DOI: 10.1016/j.bmcl.2015.02.040
PMID: 25754490 		1