< Back to small molecule database

BDBM212536

E3L008615
Internal ID: BDB008615
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB008615/BDB008615.sdf
Basic Properties
Compound ID
E3L008615
Internal ID
BDB008615
Molecular formula
C22H31N3O5
Molecular weight
417.506000
Exact mass
417.226371
XLogP
2.5919
TPSA
86.0600
HBA / HBD
7 / 1
Rotatable bonds
9
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 29.00000000 nM
2 activity record(s) imported
InChIKey
YMDHIVKVTFZOKQ-FOIQADDNSA-N
SMILES
COCCCOc1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc2onc(C)c12
Aliases
BDBM212536 (preferred) (2R)-N-cyclopropyl-N-[(1R)-1-[4-(3-methoxypropoxy)-3-methyl-1,2-benzoxazol-6-yl]ethyl]morpholine-2-carboxamide (source_name) BDBM212536 (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:BDBM212536 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212536 Open - 10.7270/Q20V8BMG; 10.7270/Q26M38WS
PubChem CID68308686 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)cc2onc(C)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008615/BDB008615.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008615/BDB008615.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008615/BDB008615.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008615/BDB008615.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008615/BDB008615.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM212536 IC50 29 nM High DOI: 10.7270/Q26M38WS 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM212536 IC50 29 nM High DOI: 10.7270/Q20V8BMG 1