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BDBM50195225

E3L048148
Internal ID: BDB048148
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB048148/BDB048148.sdf
Basic Properties
Compound ID
E3L048148
Internal ID
BDB048148
Molecular formula
C15H15N3OS
Molecular weight
285.372000
Exact mass
285.093583
XLogP
3.7752
TPSA
50.9500
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
20 / 4
Activity summary
IC50 unknown 43000.00000000 nM
2 activity record(s) imported
InChIKey
OZBAWCPXMIEVSW-UHFFFAOYSA-N
SMILES
c1coc(CNc2ncnc3sc4c(c23)CCCC4)c1
Aliases
BDBM50195225 (preferred) N-[(Furan-2-Yl)methyl]-5,6,7,8-Tetrahydro[1]benzothieno[2,3-D]pyrimidin-4-Amine (source_name) BDBM50195225 (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:BDBM50195225 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50195225 Open - 10.1016/j.bmc.2016.09.030; 10.1016/j.bmc.2016.09.065 PMID: 27687967; 27720325
PubChem CID837191 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1coc(CNc2ncnc3sc4c(c23)CCCC4)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048148/BDB048148.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048148/BDB048148.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048148/BDB048148.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048148/BDB048148.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048148/BDB048148.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50195225 IC50 43000 nM Low DOI: 10.1016/j.bmc.2016.09.065
PMID: 27720325 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50195225 IC50 43000 nM Low DOI: 10.1016/j.bmc.2016.09.030
PMID: 27687967 		1