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BDBM149461

E3L006583
Internal ID: BDB006583
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB006583/BDB006583.sdf
Basic Properties
Compound ID
E3L006583
Internal ID
BDB006583
Molecular formula
C23H30N2O4
Molecular weight
398.503000
Exact mass
398.220557
XLogP
2.7345
TPSA
60.0300
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 30.00000000 nM
3 activity record(s) imported
InChIKey
PXKWFPHRFQPVMA-JOCHJYFZSA-N
SMILES
COCCCOc1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)cc2ccccc12
Aliases
BDBM149461 (preferred) (2R)-N-cyclopropyl-N-[[4-(3-methoxypropoxy)naphthalen-2-yl]methyl]morpholine-2-carboxamide (source_name) BDBM149461 (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:BDBM149461 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM149461 Open - 10.7270/Q2TB15NG; 10.7270/Q28K7F4S PMID: 35978678
PubChem CID59494191 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCOc1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)cc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006583/BDB006583.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006583/BDB006583.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006583/BDB006583.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006583/BDB006583.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006583/BDB006583.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM149461 IC50 30 nM High DOI: 10.7270/Q28K7F4S
PMID: 35978678 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM149461 IC50 30 nM High DOI: 10.7270/Q2TB15NG 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM149461 IC50 290 nM Moderate DOI: 10.7270/Q28K7F4S
PMID: 35978678 		1