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BDBM50268098

E3L050436
Internal ID: BDB050436
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050436/BDB050436.sdf
Basic Properties
Compound ID
E3L050436
Internal ID
BDB050436
Molecular formula
C17H18FN3
Molecular weight
283.350000
Exact mass
283.148476
XLogP
4.1304
TPSA
54.7000
HBA / HBD
2 / 2
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 8260.00000000 nM
1 activity record(s) imported
InChIKey
MMQLUNQOUUGPCS-UHFFFAOYSA-N
SMILES
CCc1nc(N)cc(C)c1-c1cc(F)cc2c(C)c[nH]c12
Aliases
BDBM50268098 (preferred) 6-ethyl-5-(5-fluoro-3-methyl-1H-indol-7-yl)-4-methylpyridin-2-amine (source_name) BDBM50268098 (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:BDBM50268098 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50268098 Open - 10.1016/j.bmc.2017.05.032 PMID: 28601508
PubChem CID137640700 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nc(N)cc(C)c1-c1cc(F)cc2c(C)c[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050436/BDB050436.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050436/BDB050436.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050436/BDB050436.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050436/BDB050436.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050436/BDB050436.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50268098 IC50 8260 nM Low DOI: 10.1016/j.bmc.2017.05.032
PMID: 28601508 		1