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BDBM212493

E3L008574
Internal ID: BDB008574
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB008574/BDB008574.sdf
Basic Properties
Compound ID
E3L008574
Internal ID
BDB008574
Molecular formula
C18H25ClN2O4
Molecular weight
368.861000
Exact mass
368.150285
XLogP
2.3976
TPSA
60.0300
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 89.00000000 nM
2 activity record(s) imported
InChIKey
UZSAHIXLZZNXBT-BDJLRTHQSA-N
SMILES
COc1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc(Cl)c1OC
Aliases
BDBM212493 (preferred) (2R)-N-[(1R)-1-(3-chloro-4,5-dimethoxyphenyl)ethyl]-N-cyclopropylmorpholine-2-carboxamide (source_name) BDBM212493 (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:BDBM212493 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212493 Open - 10.7270/Q20V8BMG; 10.7270/Q26M38WS
PubChem CID117883164 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc(Cl)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008574/BDB008574.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008574/BDB008574.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008574/BDB008574.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008574/BDB008574.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008574/BDB008574.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM212493 IC50 89 nM High DOI: 10.7270/Q26M38WS 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM212493 IC50 89 nM High DOI: 10.7270/Q20V8BMG 1