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BDBM18004

E3L000311
Internal ID: BDB000311
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000311/BDB000311.sdf
Basic Properties
Compound ID
E3L000311
Internal ID
BDB000311
Molecular formula
C24H26F2N6O4S
Molecular weight
532.573000
Exact mass
532.170431
XLogP
2.3386
TPSA
153.5300
HBA / HBD
8 / 3
Rotatable bonds
7
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 630.00000000 nM
1 activity record(s) imported
InChIKey
WAMCIKGNVJZNAS-UHFFFAOYSA-N
SMILES
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNS(C)(=O)=O)C(=O)C(C)(c1cc(F)cc(F)c1)O2
Aliases
BDBM18004 (preferred) N-{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]ethyl}methanesulfonamide (source_name) BDBM18004 (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:BDBM18004 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18004 Open - 10.1016/j.bmc.2007.05.069 PMID: 17574423
PubChem CID23647901 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(CCNS(C)(=O)=O)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/BDB000311/BDB000311.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000311/BDB000311.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000311/BDB000311.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000311/BDB000311.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000311/BDB000311.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM18004 IC50 630 nM Moderate DOI: 10.1016/j.bmc.2007.05.069
PMID: 17574423 		1