< Back to small molecule database

BDBM18019

E3L000323
Internal ID: BDB000323
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000323/BDB000323.sdf
Basic Properties
Compound ID
E3L000323
Internal ID
BDB000323
Molecular formula
C21H29N5O2
Molecular weight
383.496000
Exact mass
383.232125
XLogP
2.9663
TPSA
107.3600
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 91.00000000 nM
1 activity record(s) imported
InChIKey
KOZVNMWDJGMEPW-UHFFFAOYSA-N
SMILES
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCCC(=O)OC)CCC2
Aliases
BDBM18019 (preferred) Methyl 5-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-1,2,3,4-tetrahydroquinolin-1-yl]pentanoate (source_name) BDBM18019 (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:BDBM18019 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18019 Open - 10.1016/j.bmcl.2007.04.052 PMID: 17482464
PubChem CID23647910 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(CCCCC(=O)OC)CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000323/BDB000323.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000323/BDB000323.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000323/BDB000323.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000323/BDB000323.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000323/BDB000323.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM18019 IC50 91 nM High DOI: 10.1016/j.bmcl.2007.04.052
PMID: 17482464 		1