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BDBM18010

E3L000317
Internal ID: BDB000317
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000317/BDB000317.sdf
Basic Properties
Compound ID
E3L000317
Internal ID
BDB000317
Molecular formula
C25H24F5N5O2
Molecular weight
521.490000
Exact mass
521.185016
XLogP
5.1319
TPSA
107.3600
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 141.00000000 nM
2 activity record(s) imported
InChIKey
UERMDDSMFCIPGD-UHFFFAOYSA-N
SMILES
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCC(F)(F)F)C(=O)C(C)(c1cc(F)cc(F)c1)O2
Aliases
BDBM18010 (preferred) 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-4-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one (source_name) BDBM18010 (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:BDBM18010 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18010 Open - 10.1016/j.bmc.2007.05.069; 10.1016/j.bmc.2017.05.032 PMID: 17574423; 28601508
PubChem CID11504581 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(CCCC(F)(F)F)C(=O)C(C)(c1cc(F)cc(F)c1)O2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000317/BDB000317.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000317/BDB000317.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000317/BDB000317.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000317/BDB000317.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000317/BDB000317.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM18010 IC50 141 nM Moderate DOI: 10.1016/j.bmc.2007.05.069
PMID: 17574423 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM18010 IC50 141 nM Moderate DOI: 10.1016/j.bmc.2017.05.032
PMID: 28601508 		1