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BDBM212498

E3L008579
Internal ID: BDB008579
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB008579/BDB008579.sdf
Basic Properties
Compound ID
E3L008579
Internal ID
BDB008579
Molecular formula
C22H32N2O5
Molecular weight
404.507000
Exact mass
404.231122
XLogP
2.0772
TPSA
69.2600
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 35.00000000 nM
2 activity record(s) imported
InChIKey
WJQKCWNAKUURRT-YCRPNKLZSA-N
SMILES
COCCCOc1cc([C@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc2c1CCO2
Aliases
BDBM212498 (preferred) (2R)-N-cyclopropyl-N-[(1S)-1-[4-(3-methoxypropoxy)-2,3-dihydro-1-benzofuran-6-yl]ethyl]morpholine-2-carboxamide (source_name) BDBM212498 (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:BDBM212498 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212498 Open - 10.7270/Q20V8BMG; 10.7270/Q26M38WS
PubChem CID117877377 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCOc1cc([C@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc2c1CCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008579/BDB008579.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008579/BDB008579.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008579/BDB008579.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008579/BDB008579.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008579/BDB008579.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM212498 IC50 35 nM High DOI: 10.7270/Q20V8BMG 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM212498 IC50 35 nM High DOI: 10.7270/Q26M38WS 1