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BDBM50268087

E3L050426
Internal ID: BDB050426
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050426/BDB050426.sdf
Basic Properties
Compound ID
E3L050426
Internal ID
BDB050426
Molecular formula
C19H23N3O
Molecular weight
309.413000
Exact mass
309.184112
XLogP
3.9263
TPSA
63.9300
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 1330.00000000 nM
1 activity record(s) imported
InChIKey
MPRSQYARIHCSEH-UHFFFAOYSA-N
SMILES
COCCc1[nH]c2c(-c3c(C)cc(N)nc3C)cccc2c1C
Aliases
BDBM50268087 (preferred) 5-[2-(2-methoxyethyl)-3-methyl-1H-indol-7-yl]-4,6-dimethylpyridin-2-amine (source_name) BDBM50268087 (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:BDBM50268087 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50268087 Open - 10.1016/j.bmc.2017.05.032 PMID: 28601508
PubChem CID137638535 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCc1[nH]c2c(-c3c(C)cc(N)nc3C)cccc2c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050426/BDB050426.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050426/BDB050426.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050426/BDB050426.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050426/BDB050426.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050426/BDB050426.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50268087 IC50 1330 nM Low DOI: 10.1016/j.bmc.2017.05.032
PMID: 28601508 		1