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BDBM18020

E3L000324
Internal ID: BDB000324
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000324/BDB000324.sdf
Basic Properties
Compound ID
E3L000324
Internal ID
BDB000324
Molecular formula
C19H26N6O
Molecular weight
354.458000
Exact mass
354.216809
XLogP
1.7591
TPSA
110.1600
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 178.00000000 nM
1 activity record(s) imported
InChIKey
RJXJBPIINHJDPV-UHFFFAOYSA-N
SMILES
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)CCC2
Aliases
BDBM18020 (preferred) N-{2-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-1,2,3,4-tetrahydroquinolin-1-yl]ethyl}acetamide (source_name) BDBM18020 (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:BDBM18020 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18020 Open - 10.1016/j.bmcl.2007.04.052 PMID: 17482464
PubChem CID23628222 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(CCNC(C)=O)CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000324/BDB000324.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000324/BDB000324.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000324/BDB000324.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000324/BDB000324.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000324/BDB000324.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM18020 IC50 178 nM Moderate DOI: 10.1016/j.bmcl.2007.04.052
PMID: 17482464 		1