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BDBM17982

E3L000289
Internal ID: BDB000289
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000289/BDB000289.sdf
Basic Properties
Compound ID
E3L000289
Internal ID
BDB000289
Molecular formula
C20H27N5O3
Molecular weight
385.468000
Exact mass
385.211390
XLogP
2.4109
TPSA
116.5900
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 90.00000000 nM
1 activity record(s) imported
InChIKey
WPAPODFGOZXFLG-UHFFFAOYSA-N
SMILES
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(C)O2
Aliases
BDBM17982 (preferred) 6-(2,4-Diamino-6-ethylpyrimidin-5-YL)-4-(3-methoxypropyl)-2,2-dimethyl-2H-1,4-benzoxazin-3(4H)-one (source_name) BDBM17982 (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:BDBM17982 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM17982 Open - 10.1016/j.bmc.2007.05.069 PMID: 17574423
PubChem CID6914629 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(CCCOC)C(=O)C(C)(C)O2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000289/BDB000289.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000289/BDB000289.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000289/BDB000289.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000289/BDB000289.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000289/BDB000289.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM17982 IC50 90 nM High DOI: 10.1016/j.bmc.2007.05.069
PMID: 17574423 		1