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BDBM50601189

E3L062378
Internal ID: BDB062378
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB062378/BDB062378.sdf
Basic Properties
Compound ID
E3L062378
Internal ID
BDB062378
Molecular formula
C21H28N2O5
Molecular weight
388.464000
Exact mass
388.199822
XLogP
2.3275
TPSA
73.1700
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 158.00000000 nM
1 activity record(s) imported
InChIKey
GGIYFKIWUMFKGU-LJQANCHMSA-N
SMILES
COCCCOc1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)cc2ccoc12
Aliases
BDBM50601189 (preferred) (2R)-N-cyclopropyl-N-[[7-(3-methoxypropoxy)-1-benzofuran-5-yl]methyl]morpholine-2-carboxamide (source_name) BDBM50601189 (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:BDBM50601189 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50601189 Open - 10.7270/Q28K7F4S PMID: 35978678
PubChem CID59494504 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCOc1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)cc2ccoc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062378/BDB062378.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062378/BDB062378.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062378/BDB062378.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062378/BDB062378.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062378/BDB062378.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50601189 IC50 158 nM Moderate DOI: 10.7270/Q28K7F4S
PMID: 35978678 		1