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1-pyrrolidin-1-yl-3-(9H-thioxanthen-9-yl)propan-2-ol

E3L055696
Internal ID: BDB055696
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055696/BDB055696.sdf
Basic Properties
Compound ID
E3L055696
Internal ID
BDB055696
Molecular formula
C20H23NOS
Molecular weight
325.477000
Exact mass
325.150035
XLogP
4.1299
TPSA
23.4700
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 4
Activity summary
IC50 > 100.00000000 nM
2 activity record(s) imported
InChIKey
SJCVUEZFZDNDKT-UHFFFAOYSA-N
SMILES
OC(CC1c2ccccc2Sc2ccccc21)CN1CCCC1
Aliases
BDBM50427042 (preferred) 1-pyrrolidin-1-yl-3-(9H-thioxanthen-9-yl)propan-2-ol (source_name) BDBM50427042 (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:BDBM50427042 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50427042 Open - 10.1021/jm301706j PMID: 23360239
PubChem CID71718000 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OC(CC1c2ccccc2Sc2ccccc21)CN1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055696/BDB055696.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055696/BDB055696.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055696/BDB055696.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055696/BDB055696.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055696/BDB055696.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50427042 IC50 >100 nM Uncertain DOI: 10.1021/jm301706j
PMID: 23360239 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50427042 Kd >500000 nM Low DOI: 10.1021/jm301706j
PMID: 23360239 		1