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BDBM212538

E3L008617
Internal ID: BDB008617
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB008617/BDB008617.sdf
Basic Properties
Compound ID
E3L008617
Internal ID
BDB008617
Molecular formula
C22H30N2O5
Molecular weight
402.491000
Exact mass
402.215472
XLogP
2.8885
TPSA
73.1700
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 2.40000000 nM
2 activity record(s) imported
InChIKey
CRWKEBJXJAPXRE-FOIQADDNSA-N
SMILES
COCCCOc1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc2ccoc12
Aliases
BDBM212538 (preferred) (2R)-N-cyclopropyl-N-[(1R)-1-[7-(3-methoxypropoxy)-1-benzofuran-5-yl]ethyl]morpholine-2-carboxamide (source_name) BDBM212538 (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:BDBM212538 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212538 Open - 10.7270/Q20V8BMG; 10.7270/Q26M38WS
PubChem CID117883144 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)cc2ccoc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008617/BDB008617.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008617/BDB008617.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008617/BDB008617.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008617/BDB008617.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008617/BDB008617.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM212538 IC50 2.4 nM Very high DOI: 10.7270/Q26M38WS 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM212538 IC50 2.4 nM Very high DOI: 10.7270/Q20V8BMG 1