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BDBM212523

E3L008602
Internal ID: BDB008602
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB008602/BDB008602.sdf
Basic Properties
Compound ID
E3L008602
Internal ID
BDB008602
Molecular formula
C21H29F3N2O4
Molecular weight
430.467000
Exact mass
430.207942
XLogP
3.1611
TPSA
60.0300
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 16.00000000 nM
2 activity record(s) imported
InChIKey
GUVNLTGWKYRBNY-AUUYWEPGSA-N
SMILES
COCCCOc1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc(C(F)(F)F)c1
Aliases
BDBM212523 (preferred) (2R)-N-cyclopropyl-N-[(1R)-1-[3-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]ethyl]morpholine-2-carboxamide (source_name) BDBM212523 (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:BDBM212523 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212523 Open - 10.7270/Q20V8BMG; 10.7270/Q26M38WS
PubChem CID117883138 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(C(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008602/BDB008602.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008602/BDB008602.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008602/BDB008602.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008602/BDB008602.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008602/BDB008602.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM212523 IC50 16 nM High DOI: 10.7270/Q20V8BMG 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM212523 IC50 16 nM High DOI: 10.7270/Q26M38WS 1