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BDBM50601198

E3L062387
Internal ID: BDB062387
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB062387/BDB062387.sdf
Basic Properties
Compound ID
E3L062387
Internal ID
BDB062387
Molecular formula
C22H31N3O3
Molecular weight
385.508000
Exact mass
385.236542
XLogP
2.5473
TPSA
55.7300
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 4.30000000 nM
1 activity record(s) imported
InChIKey
ZHUYJZKQBPLPDK-UHFFFAOYSA-N
SMILES
COCCCCn1cc(CN(C(=O)C2CNCCO2)C2CC2)c2ccccc21
Aliases
BDBM50601198 (preferred) N-cyclopropyl-N-[[1-(4-methoxybutyl)indol-3-yl]methyl]morpholine-2-carboxamide (source_name) BDBM50601198 (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:BDBM50601198 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50601198 Open - 10.7270/Q28K7F4S PMID: 35978678
PubChem CID59494316 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCCn1cc(CN(C(=O)C2CNCCO2)C2CC2)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062387/BDB062387.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062387/BDB062387.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062387/BDB062387.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062387/BDB062387.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062387/BDB062387.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50601198 IC50 4.3 nM Very high DOI: 10.7270/Q28K7F4S
PMID: 35978678 		1