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BDBM50601192

E3L062381
Internal ID: BDB062381
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB062381/BDB062381.sdf
Basic Properties
Compound ID
E3L062381
Internal ID
BDB062381
Molecular formula
C22H31N3O3
Molecular weight
385.508000
Exact mass
385.236542
XLogP
2.4656
TPSA
55.7300
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 5.80000000 nM
2 activity record(s) imported
InChIKey
SDQAXCBONYOUCY-HXUWFJFHSA-N
SMILES
COCCCn1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2c(C)cccc21
Aliases
BDBM50601192 (preferred) (2R)-N-cyclopropyl-N-[[1-(3-methoxypropyl)-4-methylindol-3-yl]methyl]morpholine-2-carboxamide (source_name) BDBM50601192 (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:BDBM50601192 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50601192 Open - 10.7270/Q28K7F4S PMID: 35978678
PubChem CID59494323 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCn1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2c(C)cccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062381/BDB062381.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062381/BDB062381.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062381/BDB062381.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062381/BDB062381.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062381/BDB062381.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50601192 IC50 5.8 nM Very high DOI: 10.7270/Q28K7F4S
PMID: 35978678 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50601192 IC50 54 nM High DOI: 10.7270/Q28K7F4S
PMID: 35978678 		1