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BDBM212495

E3L008576
Internal ID: BDB008576
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB008576/BDB008576.sdf
Basic Properties
Compound ID
E3L008576
Internal ID
BDB008576
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 72.00000000 nM
2 activity record(s) imported
InChIKey
ZISFDLHPKNLHJJ-ORAYPTAESA-N
SMILES
COc1cc([C@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)nc2ccccc12
Aliases
BDBM212495 (preferred) (2R)-N-cyclopropyl-N-[(1S)-1-(4-methoxyquinolin-2-yl)ethyl]morpholine-2-carboxamide (source_name) BDBM212495 (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:BDBM212495 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212495 Open - 10.7270/Q20V8BMG; 10.7270/Q26M38WS
PubChem CID68309731 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/BDB008576/BDB008576.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008576/BDB008576.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008576/BDB008576.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008576/BDB008576.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008576/BDB008576.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM212495 IC50 72 nM High DOI: 10.7270/Q20V8BMG 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM212495 IC50 72 nM High DOI: 10.7270/Q26M38WS 1