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BDBM18002

E3L000309
Internal ID: BDB000309
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000309/BDB000309.sdf
Basic Properties
Compound ID
E3L000309
Internal ID
BDB000309
Molecular formula
C25H26F2N6O3
Molecular weight
496.518000
Exact mass
496.203445
XLogP
2.9255
TPSA
136.4600
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
YHWFSBOTUBZNFO-UHFFFAOYSA-N
SMILES
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCC(=O)NC)C(=O)C(C)(c1cc(F)cc(F)c1)O2
Aliases
BDBM18002 (preferred) 3-[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]-N-methylpropanamide (source_name) BDBM18002 (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:BDBM18002 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18002 Open - 10.1016/j.bmc.2007.05.069 PMID: 17574423
PubChem CID23647899 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(CCC(=O)NC)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/BDB000309/BDB000309.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000309/BDB000309.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000309/BDB000309.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000309/BDB000309.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000309/BDB000309.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM18002 IC50 6 nM Very high DOI: 10.1016/j.bmc.2007.05.069
PMID: 17574423 		1