< Back to small molecule database

BDBM50601199

E3L062388
Internal ID: BDB062388
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB062388/BDB062388.sdf
Basic Properties
Compound ID
E3L062388
Internal ID
BDB062388
Molecular formula
C23H31N3O4
Molecular weight
413.518000
Exact mass
413.231456
XLogP
2.4640
TPSA
72.8000
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
SXRBQNWADWXMHL-UHFFFAOYSA-N
SMILES
COC(=O)CCCCn1cc(CN(C(=O)C2CNCCO2)C2CC2)c2ccccc21
Aliases
BDBM50601199 (preferred) Methyl 5-[3-[[cyclopropyl(morpholine-2-carbonyl)amino]methyl]indol-1-yl]pentanoate (source_name) BDBM50601199 (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:BDBM50601199 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50601199 Open - 10.7270/Q28K7F4S PMID: 35978678
PubChem CID59494706 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)CCCCn1cc(CN(C(=O)C2CNCCO2)C2CC2)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062388/BDB062388.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062388/BDB062388.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062388/BDB062388.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062388/BDB062388.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062388/BDB062388.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50601199 IC50 10 nM Very high DOI: 10.7270/Q28K7F4S
PMID: 35978678 		1