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BDBM212473

E3L008554
Internal ID: BDB008554
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB008554/BDB008554.sdf
Basic Properties
Compound ID
E3L008554
Internal ID
BDB008554
Molecular formula
C21H32N2O5
Molecular weight
392.496000
Exact mass
392.231122
XLogP
2.1509
TPSA
69.2600
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 240.00000000 nM
2 activity record(s) imported
InChIKey
JLHLQWGXBDSHDU-MGPUTAFESA-N
SMILES
COCCCOc1cc([C@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)ccc1OC
Aliases
BDBM212473 (preferred) (2R)-N-cyclopropyl-N-[(1S)-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]ethyl]morpholine-2-carboxamide (source_name) BDBM212473 (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:BDBM212473 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212473 Open - 10.7270/Q20V8BMG; 10.7270/Q26M38WS
PubChem CID117877375 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)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008554/BDB008554.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008554/BDB008554.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008554/BDB008554.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008554/BDB008554.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008554/BDB008554.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM212473 IC50 240 nM Moderate DOI: 10.7270/Q26M38WS 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM212473 IC50 240 nM Moderate DOI: 10.7270/Q20V8BMG 1