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BDBM212556

E3L008635
Internal ID: BDB008635
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB008635/BDB008635.sdf
Basic Properties
Compound ID
E3L008635
Internal ID
BDB008635
Molecular formula
C27H36N2O5
Molecular weight
468.594000
Exact mass
468.262422
XLogP
3.7213
TPSA
69.2600
HBA / HBD
6 / 1
Rotatable bonds
12
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 16.00000000 nM
3 activity record(s) imported
InChIKey
ABZSSBBQFQISBG-FQRUVTKNSA-N
SMILES
COCCCOc1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)ccc1OCc1ccccc1
Aliases
BDBM212556 (preferred) (2R)-N-cyclopropyl-N-[(1R)-1-[3-(3-methoxypropoxy)-4-phenylmethoxyphenyl]ethyl]morpholine-2-carboxamide (source_name) BDBM212556 (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:BDBM212556 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212556 Open - 10.7270/Q20V8BMG; 10.7270/Q26M38WS
PubChem CID117883182 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)ccc1OCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008635/BDB008635.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008635/BDB008635.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008635/BDB008635.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008635/BDB008635.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008635/BDB008635.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM212556 IC50 16 nM High DOI: 10.7270/Q20V8BMG 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM212556 IC50 16 nM High DOI: 10.7270/Q26M38WS 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM212556 IC50 20 nM High DOI: 10.7270/Q26M38WS 1