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BDBM212544

E3L008623
Internal ID: BDB008623
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB008623/BDB008623.sdf
Basic Properties
Compound ID
E3L008623
Internal ID
BDB008623
Molecular formula
C19H26N2O3
Molecular weight
330.428000
Exact mass
330.194343
XLogP
1.5319
TPSA
50.8000
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 540.00000000 nM
2 activity record(s) imported
InChIKey
JHRJPSPULKRNSF-KPMSDPLLSA-N
SMILES
COc1cccc2c1CC(N(C(=O)[C@H]1CNCCO1)C1CC1)CC2
Aliases
BDBM212544 (preferred) (2R)-N-cyclopropyl-N-(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)morpholine-2-carboxamide (source_name) BDBM212544 (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:BDBM212544 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212544 Open - 10.7270/Q20V8BMG; 10.7270/Q26M38WS
PubChem CID117883180 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc2c1CC(N(C(=O)[C@H]1CNCCO1)C1CC1)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008623/BDB008623.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008623/BDB008623.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008623/BDB008623.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008623/BDB008623.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008623/BDB008623.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM212544 IC50 540 nM Moderate DOI: 10.7270/Q26M38WS 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM212544 IC50 540 nM Moderate DOI: 10.7270/Q20V8BMG 1