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BDBM212526

E3L008605
Internal ID: BDB008605
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB008605/BDB008605.sdf
Basic Properties
Compound ID
E3L008605
Internal ID
BDB008605
Molecular formula
C21H31BrN2O5
Molecular weight
471.392000
Exact mass
470.141634
XLogP
2.9134
TPSA
69.2600
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 3.90000000 nM
2 activity record(s) imported
InChIKey
MGVZTCGGYHYAFX-AUUYWEPGSA-N
SMILES
COCCCOc1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc(Br)c1OC
Aliases
BDBM212526 (preferred) (2R)-N-{(1R)-1-[3-bromo-4-methoxy-5-(3-methoxypropoxy)phenyl]ethyl}-N-cyclopropylmorpholine-2-carboxamide (source_name) BDBM212526 (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:BDBM212526 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212526 Open - 10.7270/Q20V8BMG; 10.7270/Q26M38WS
PubChem CID68309931 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)cc(Br)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008605/BDB008605.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008605/BDB008605.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008605/BDB008605.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008605/BDB008605.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008605/BDB008605.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM212526 IC50 3.9 nM Very high DOI: 10.7270/Q26M38WS 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM212526 IC50 3.9 nM Very high DOI: 10.7270/Q20V8BMG 1