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BDBM50268112

E3L050439
Internal ID: BDB050439
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050439/BDB050439.sdf
Basic Properties
Compound ID
E3L050439
Internal ID
BDB050439
Molecular formula
C21H29N3O
Molecular weight
339.483000
Exact mass
339.231063
XLogP
3.9907
TPSA
51.3800
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 491.00000000 nM
1 activity record(s) imported
InChIKey
XCVMVMABAXFPRC-UHFFFAOYSA-N
SMILES
CCc1nc(N)cc(C)c1-c1ccc2c(c1)N(CCCOC)CCC2
Aliases
BDBM50268112 (preferred) 6-ethyl-5-[1-(3-methoxypropyl)-3,4-dihydro-2H-quinolin-7-yl]-4-methylpyridin-2-amine (source_name) BDBM50268112 (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:BDBM50268112 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50268112 Open - 10.1016/j.bmc.2017.05.032 PMID: 28601508
PubChem CID132576081 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nc(N)cc(C)c1-c1ccc2c(c1)N(CCCOC)CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050439/BDB050439.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050439/BDB050439.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050439/BDB050439.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050439/BDB050439.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050439/BDB050439.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50268112 IC50 491 nM Moderate DOI: 10.1016/j.bmc.2017.05.032
PMID: 28601508 		1