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1,4-Benzoxazin-3-one, 24

E3L000294
Internal ID: BDB000294
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000294/BDB000294.sdf
Basic Properties
Compound ID
E3L000294
Internal ID
BDB000294
Molecular formula
C20H24N6O3
Molecular weight
396.451000
Exact mass
396.190989
XLogP
1.2645
TPSA
136.4600
HBA / HBD
7 / 3
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 100.00000000 nM
1 activity record(s) imported
InChIKey
ULSULMMOPVCYQW-UHFFFAOYSA-N
SMILES
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C1(CC1)O2
Aliases
BDBM17987 (preferred) 1,4-Benzoxazin-3-one, 24 (source_name) BDBM17987 (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:BDBM17987 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM17987 Open - 10.1016/j.bmc.2007.05.069 PMID: 17574423
PubChem CID23647885 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C1(CC1)O2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000294/BDB000294.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000294/BDB000294.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000294/BDB000294.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000294/BDB000294.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000294/BDB000294.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM17987 IC50 100 nM High DOI: 10.1016/j.bmc.2007.05.069
PMID: 17574423 		1