< Back to small molecule database

BDBM17992

E3L000299
Internal ID: BDB000299
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000299/BDB000299.sdf
Basic Properties
Compound ID
E3L000299
Internal ID
BDB000299
Molecular formula
C26H27F3N6O3
Molecular weight
528.535000
Exact mass
528.209673
XLogP
3.6661
TPSA
136.4600
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 60.00000000 nM
1 activity record(s) imported
InChIKey
ONRGYKGRPVMXIR-UHFFFAOYSA-N
SMILES
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(c1cccc(C(F)(F)F)c1)O2
Aliases
BDBM17992 (preferred) N-{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-4-yl]ethyl}acetamide (source_name) BDBM17992 (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:BDBM17992 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM17992 Open - 10.1016/j.bmc.2007.05.069 PMID: 17574423
PubChem CID23647889 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(CCNC(C)=O)C(=O)C(C)(c1cccc(C(F)(F)F)c1)O2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000299/BDB000299.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000299/BDB000299.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000299/BDB000299.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000299/BDB000299.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000299/BDB000299.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM17992 IC50 60 nM High DOI: 10.1016/j.bmc.2007.05.069
PMID: 17574423 		1