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BDBM18038

E3L000341
Internal ID: BDB000341
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000341/BDB000341.sdf
Basic Properties
Compound ID
E3L000341
Internal ID
BDB000341
Molecular formula
C25H31N5O
Molecular weight
417.557000
Exact mass
417.252861
XLogP
4.4008
TPSA
90.2900
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 58.00000000 nM
2 activity record(s) imported
InChIKey
UOYVKYJWAXJTTE-UHFFFAOYSA-N
SMILES
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(c1ccccc1)CC2
Aliases
BDBM18038 (preferred) 6-Ethyl-5-[1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine (source_name) BDBM18038 (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:BDBM18038 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18038 Open - 10.1016/j.ab.2006.10.017; 10.1016/j.bmcl.2013.08.030 PMID: 17113558; 24054120
PubChem CID23647915 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(c1ccccc1)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000341/BDB000341.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000341/BDB000341.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000341/BDB000341.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000341/BDB000341.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000341/BDB000341.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM18038 IC50 58 nM High DOI: 10.1016/j.ab.2006.10.017
PMID: 17113558 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM18038 IC50 58 nM High DOI: 10.1016/j.bmcl.2013.08.030
PMID: 24054120 		1