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BDBM50354357

E3L053811
Internal ID: BDB053811
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053811/BDB053811.sdf
Basic Properties
Compound ID
E3L053811
Internal ID
BDB053811
Molecular formula
C10H11N3S
Molecular weight
205.286000
Exact mass
205.067368
XLogP
2.1523
TPSA
51.8000
HBA / HBD
4 / 1
Rotatable bonds
0
Heavy atoms / rings
14 / 3
Activity summary
IC50 > 300000.00000000 nM
1 activity record(s) imported
InChIKey
QXPQVUQBEBHHQP-UHFFFAOYSA-N
SMILES
Nc1ncnc2sc3c(c12)CCCC3
Aliases
BDBM50354357 (preferred) 5,6,7,8-Tetrahydrobenzo(4,5)thieno(2,3-d)pyrimidin-4-amine (source_name) BDBM50354357 (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:BDBM50354357 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50354357 Open - 10.1016/j.bmc.2016.09.065 PMID: 27720325
PubChem CID258149 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc2sc3c(c12)CCCC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053811/BDB053811.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053811/BDB053811.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053811/BDB053811.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053811/BDB053811.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053811/BDB053811.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50354357 IC50 >300000 nM Low DOI: 10.1016/j.bmc.2016.09.065
PMID: 27720325 		1