< Back to small molecule database

BDBM50601185

E3L062374
Internal ID: BDB062374
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB062374/BDB062374.sdf
Basic Properties
Compound ID
E3L062374
Internal ID
BDB062374
Molecular formula
C20H30N2O4
Molecular weight
362.470000
Exact mass
362.220557
XLogP
2.2110
TPSA
60.0300
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
26 / 3
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
YXMKCWJEXYMJQU-INIZCTEOSA-N
SMILES
COCCCOc1cc(CN(C(=O)[C@H]2CCNC2)C2CC2)ccc1OC
Aliases
BDBM50601185 (preferred) (3S)-N-cyclopropyl-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]pyrrolidine-3-carboxamide (source_name) BDBM50601185 (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:BDBM50601185 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50601185 Open - 10.7270/Q28K7F4S PMID: 35978678
PubChem CID168282667 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCOc1cc(CN(C(=O)[C@H]2CCNC2)C2CC2)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062374/BDB062374.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062374/BDB062374.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062374/BDB062374.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062374/BDB062374.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062374/BDB062374.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50601185 IC50 >30000 nM Low DOI: 10.7270/Q28K7F4S
PMID: 35978678 		1