< Back to small molecule database

BDBM17990

E3L000297
Internal ID: BDB000297
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000297/BDB000297.sdf
Basic Properties
Compound ID
E3L000297
Internal ID
BDB000297
Molecular formula
C26H29F2N5O3
Molecular weight
497.546000
Exact mass
497.223846
XLogP
4.2160
TPSA
116.5900
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 175.00000000 nM
1 activity record(s) imported
InChIKey
ICDYHYNUXPDZEQ-UHFFFAOYSA-N
SMILES
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(CC)(c1cc(F)cc(F)c1)O2
Aliases
BDBM17990 (preferred) 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-ethyl-4-(3-methoxypropyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one (source_name) BDBM17990 (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:BDBM17990 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM17990 Open - 10.1016/j.bmc.2007.05.069 PMID: 17574423
PubChem CID23647887 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(CC)(c1cc(F)cc(F)c1)O2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000297/BDB000297.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000297/BDB000297.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000297/BDB000297.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000297/BDB000297.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000297/BDB000297.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM17990 IC50 175 nM Moderate DOI: 10.1016/j.bmc.2007.05.069
PMID: 17574423 		1