< Back to small molecule database

BDBM149462

E3L006584
Internal ID: BDB006584
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB006584/BDB006584.sdf
Basic Properties
Compound ID
E3L006584
Internal ID
BDB006584
Molecular formula
C21H29N3O3
Molecular weight
371.481000
Exact mass
371.220892
XLogP
2.1572
TPSA
55.7300
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 13.00000000 nM
5 activity record(s) imported
InChIKey
OHELVELDNLQVJI-HXUWFJFHSA-N
SMILES
COCCCn1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2ccccc21
Aliases
BDBM149462 (preferred) (2R)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]morpholine-2-carboxamide (source_name) BDBM149462 (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:BDBM149462 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM149462 Open - 10.7270/Q2TB15NG; 10.7270/Q2JS9VH0; 10.7270/Q28K7F4S PMID: 35939295; 35978678
PubChem CID25127802 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCn1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006584/BDB006584.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006584/BDB006584.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006584/BDB006584.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006584/BDB006584.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006584/BDB006584.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM149462 IC50 84 nM High DOI: 10.7270/Q2JS9VH0
PMID: 35939295 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM149462 IC50 84 nM High DOI: 10.7270/Q28K7F4S
PMID: 35978678 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM149462 IC50 13 nM High DOI: 10.7270/Q28K7F4S
PMID: 35978678 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM149462 IC50 13 nM High DOI: 10.7270/Q2JS9VH0
PMID: 35939295 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM149462 IC50 13 nM High DOI: 10.7270/Q2TB15NG 1