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BDBM50601197

E3L062386
Internal ID: BDB062386
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB062386/BDB062386.sdf
Basic Properties
Compound ID
E3L062386
Internal ID
BDB062386
Molecular formula
C20H27N3O3
Molecular weight
357.454000
Exact mass
357.205242
XLogP
1.7671
TPSA
55.7300
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 103.00000000 nM
1 activity record(s) imported
InChIKey
GGYDHVKNCKPEON-UHFFFAOYSA-N
SMILES
COCCn1cc(CN(C(=O)C2CNCCO2)C2CC2)c2ccccc21
Aliases
BDBM50601197 (preferred) N-cyclopropyl-N-[[1-(2-methoxyethyl)indol-3-yl]methyl]morpholine-2-carboxamide (source_name) BDBM50601197 (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:BDBM50601197 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50601197 Open - 10.7270/Q28K7F4S PMID: 35978678
PubChem CID59494775 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCn1cc(CN(C(=O)C2CNCCO2)C2CC2)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062386/BDB062386.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062386/BDB062386.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062386/BDB062386.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062386/BDB062386.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062386/BDB062386.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50601197 IC50 103 nM Moderate DOI: 10.7270/Q28K7F4S
PMID: 35978678 		1