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BDBM212574

E3L008653
Internal ID: BDB008653
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB008653/BDB008653.sdf
Basic Properties
Compound ID
E3L008653
Internal ID
BDB008653
Molecular formula
C24H38N2O6
Molecular weight
450.576000
Exact mass
450.272987
XLogP
2.5576
TPSA
78.4900
HBA / HBD
7 / 1
Rotatable bonds
14
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 34.00000000 nM
2 activity record(s) imported
InChIKey
RHVSIUKMPHRTRM-WZONZLPQSA-N
SMILES
COCCCOc1ccc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc1OCCCOC
Aliases
BDBM212574 (preferred) (2R)-N-[(1R)-1-[3,4-bis(3-methoxypropoxy)phenyl]ethyl]-N-cyclopropylmorpholine-2-carboxamide (source_name) BDBM212574 (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:BDBM212574 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212574 Open - 10.7270/Q20V8BMG; 10.7270/Q26M38WS
PubChem CID89939656 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCOc1ccc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc1OCCCOC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008653/BDB008653.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008653/BDB008653.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008653/BDB008653.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008653/BDB008653.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008653/BDB008653.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM212574 IC50 34 nM High DOI: 10.7270/Q26M38WS 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM212574 IC50 34 nM High DOI: 10.7270/Q20V8BMG 1