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BDBM212463

E3L008544
Internal ID: BDB008544
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB008544/BDB008544.sdf
Basic Properties
Compound ID
E3L008544
Internal ID
BDB008544
Molecular formula
C20H24N2O2
Molecular weight
324.424000
Exact mass
324.183778
XLogP
2.8802
TPSA
41.5700
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 13.00000000 nM
2 activity record(s) imported
InChIKey
NFNFWYPWEWRFJP-AUUYWEPGSA-N
SMILES
C[C@H](c1ccc2ccccc2c1)N(C(=O)[C@H]1CNCCO1)C1CC1
Aliases
BDBM212463 (preferred) (2R)-N-cyclopropyl-N-[(1R)-1-naphthalen-2-ylethyl]morpholine-2-carboxamide (source_name) BDBM212463 (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:BDBM212463 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212463 Open - 10.7270/Q20V8BMG; 10.7270/Q26M38WS
PubChem CID73672518 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](c1ccc2ccccc2c1)N(C(=O)[C@H]1CNCCO1)C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008544/BDB008544.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008544/BDB008544.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008544/BDB008544.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008544/BDB008544.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008544/BDB008544.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM212463 IC50 13 nM High DOI: 10.7270/Q20V8BMG 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM212463 IC50 13 nM High DOI: 10.7270/Q26M38WS 1