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BDBM50268115

E3L050442
Internal ID: BDB050442
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050442/BDB050442.sdf
Basic Properties
Compound ID
E3L050442
Internal ID
BDB050442
Molecular formula
C22H28N4O4
Molecular weight
412.490000
Exact mass
412.211055
XLogP
2.5419
TPSA
106.7800
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 45.00000000 nM
1 activity record(s) imported
InChIKey
JXTIOCMFEAZVAV-UHFFFAOYSA-N
SMILES
CCc1nc(N)cc(OC)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(C)O2
Aliases
BDBM50268115 (preferred) N-[2-[6-(6-amino-2-ethyl-4-methoxy-3-pyridinyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]acetamide (source_name) BDBM50268115 (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:BDBM50268115 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50268115 Open - 10.1016/j.bmc.2017.05.032 PMID: 28601508
PubChem CID137645468 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nc(N)cc(OC)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(C)O2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050442/BDB050442.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050442/BDB050442.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050442/BDB050442.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050442/BDB050442.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050442/BDB050442.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50268115 IC50 45 nM High DOI: 10.1016/j.bmc.2017.05.032
PMID: 28601508 		1