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BDBM212494

E3L008575
Internal ID: BDB008575
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB008575/BDB008575.sdf
Basic Properties
Compound ID
E3L008575
Internal ID
BDB008575
Molecular formula
C20H25N3O3
Molecular weight
355.438000
Exact mass
355.189592
XLogP
2.2838
TPSA
63.6900
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 4.20000000 nM
2 activity record(s) imported
InChIKey
ZISFDLHPKNLHJJ-BFUOFWGJSA-N
SMILES
COc1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)nc2ccccc12
Aliases
BDBM212494 (preferred) (2R)-N-cyclopropyl-N-[(1R)-1-(4-methoxyquinolin-2-yl)ethyl]morpholine-2-carboxamide (source_name) BDBM212494 (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:BDBM212494 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212494 Open - 10.7270/Q20V8BMG; 10.7270/Q26M38WS
PubChem CID117883176 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)nc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008575/BDB008575.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008575/BDB008575.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008575/BDB008575.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008575/BDB008575.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008575/BDB008575.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM212494 IC50 4.2 nM Very high DOI: 10.7270/Q26M38WS 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM212494 IC50 4.2 nM Very high DOI: 10.7270/Q20V8BMG 1