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BDBM18018

E3L000322
Internal ID: BDB000322
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000322/BDB000322.sdf
Basic Properties
Compound ID
E3L000322
Internal ID
BDB000322
Molecular formula
C20H27N5O2
Molecular weight
369.469000
Exact mass
369.216475
XLogP
2.5762
TPSA
107.3600
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 120.00000000 nM
1 activity record(s) imported
InChIKey
CQONVFYJFFOPQX-UHFFFAOYSA-N
SMILES
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCC(=O)OC)CCC2
Aliases
BDBM18018 (preferred) Methyl 4-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-1,2,3,4-tetrahydroquinolin-1-yl]butanoate (source_name) BDBM18018 (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:BDBM18018 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18018 Open - 10.1016/j.bmcl.2007.04.052 PMID: 17482464
PubChem CID23647909 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(CCCC(=O)OC)CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000322/BDB000322.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000322/BDB000322.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000322/BDB000322.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000322/BDB000322.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000322/BDB000322.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM18018 IC50 120 nM Moderate DOI: 10.1016/j.bmcl.2007.04.052
PMID: 17482464 		1