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BDBM50268122

E3L050448
Internal ID: BDB050448
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050448/BDB050448.sdf
Basic Properties
Compound ID
E3L050448
Internal ID
BDB050448
Molecular formula
C21H27N3O
Molecular weight
337.467000
Exact mass
337.215412
XLogP
4.5703
TPSA
63.9300
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 220.00000000 nM
1 activity record(s) imported
InChIKey
OLASUJTYVIMLOQ-UHFFFAOYSA-N
SMILES
CCc1nc(N)cc(C)c1-c1cccc2c(C)c(CCCOC)[nH]c12
Aliases
BDBM50268122 (preferred) 6-ethyl-5-[2-(3-methoxypropyl)-3-methyl-1H-indol-7-yl]-4-methylpyridin-2-amine (source_name) BDBM50268122 (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:BDBM50268122 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50268122 Open - 10.1016/j.bmc.2017.05.032 PMID: 28601508
PubChem CID137638006 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nc(N)cc(C)c1-c1cccc2c(C)c(CCCOC)[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050448/BDB050448.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050448/BDB050448.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050448/BDB050448.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050448/BDB050448.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050448/BDB050448.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50268122 IC50 220 nM Moderate DOI: 10.1016/j.bmc.2017.05.032
PMID: 28601508 		1