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BDBM17976

E3L000283
Internal ID: BDB000283
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000283/BDB000283.sdf
Basic Properties
Compound ID
E3L000283
Internal ID
BDB000283
Molecular formula
C21H29N5O3
Molecular weight
399.495000
Exact mass
399.227040
XLogP
2.8010
TPSA
116.5900
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 430.00000000 nM
1 activity record(s) imported
InChIKey
JALXBSVUYLBHDF-UHFFFAOYSA-N
SMILES
CCCC1Oc2ccc(-c3c(N)nc(N)nc3CC)cc2N(CCCOC)C1=O
Aliases
BDBM17976 (preferred) 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-propyl-3,4-dihydro-2H-1,4-benzoxazin-3-one (source_name) BDBM17976 (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:BDBM17976 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM17976 Open - 10.1016/j.bmc.2007.05.069 PMID: 17574423
PubChem CID23647877 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC1Oc2ccc(-c3c(N)nc(N)nc3CC)cc2N(CCCOC)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000283/BDB000283.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000283/BDB000283.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000283/BDB000283.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000283/BDB000283.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000283/BDB000283.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM17976 IC50 430 nM Moderate DOI: 10.1016/j.bmc.2007.05.069
PMID: 17574423 		1