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BDBM50268111

E3L050438
Internal ID: BDB050438
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050438/BDB050438.sdf
Basic Properties
Compound ID
E3L050438
Internal ID
BDB050438
Molecular formula
C20H27N3O
Molecular weight
325.456000
Exact mass
325.215412
XLogP
3.7367
TPSA
51.3800
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 16800.00000000 nM
1 activity record(s) imported
InChIKey
ZWWBLJWLJFOZHD-UHFFFAOYSA-N
SMILES
COCCCN1CCCc2ccc(-c3c(C)cc(N)nc3C)cc21
Aliases
BDBM50268111 (preferred) 5-[1-(3-methoxypropyl)-3,4-dihydro-2H-quinolin-7-yl]-4,6-dimethylpyridin-2-amine (source_name) BDBM50268111 (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:BDBM50268111 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50268111 Open - 10.1016/j.bmc.2017.05.032 PMID: 28601508
PubChem CID137653879 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCN1CCCc2ccc(-c3c(C)cc(N)nc3C)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050438/BDB050438.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050438/BDB050438.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050438/BDB050438.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050438/BDB050438.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050438/BDB050438.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50268111 IC50 16800 nM Low DOI: 10.1016/j.bmc.2017.05.032
PMID: 28601508 		1