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BDBM18003

E3L000310
Internal ID: BDB000310
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000310/BDB000310.sdf
Basic Properties
Compound ID
E3L000310
Internal ID
BDB000310
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 200.00000000 nM
1 activity record(s) imported
InChIKey
YSDAMWLCNDERLC-UHFFFAOYSA-N
SMILES
CCNC(=O)CN1C(=O)C(C)(c2cc(F)cc(F)c2)Oc2ccc(-c3c(N)nc(N)nc3CC)cc21
Aliases
BDBM18003 (preferred) 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]-N-ethylacetamide (source_name) BDBM18003 (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:BDBM18003 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18003 Open - 10.1016/j.bmc.2007.05.069 PMID: 17574423
PubChem CID23647900 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNC(=O)CN1C(=O)C(C)(c2cc(F)cc(F)c2)Oc2ccc(-c3c(N)nc(N)nc3CC)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000310/BDB000310.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000310/BDB000310.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000310/BDB000310.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000310/BDB000310.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000310/BDB000310.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM18003 IC50 200 nM Moderate DOI: 10.1016/j.bmc.2007.05.069
PMID: 17574423 		1