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BDBM50419726

E3L055513
Internal ID: BDB055513
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055513/BDB055513.sdf
Basic Properties
Compound ID
E3L055513
Internal ID
BDB055513
Molecular formula
C25H25N3OS
Molecular weight
415.562000
Exact mass
415.171833
XLogP
4.6366
TPSA
37.2700
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 229.00000000 nM
1 activity record(s) imported
InChIKey
DNOFUKILXJXTTM-UHFFFAOYSA-N
SMILES
Cc1ccccc1Cc1c(C(=O)N2CCNCC2)c2ccccc2n1-c1ccsc1
Aliases
BDBM50419726 (preferred) [2-[(2-Methylphenyl)methyl]-1-thiophen-3-ylindol-3-yl]-piperazin-1-ylmethanone (source_name) BDBM50419726 (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:BDBM50419726 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50419726 Open - 10.1016/j.bmc.2011.11.063 PMID: 22200345
PubChem CID57398835 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccccc1Cc1c(C(=O)N2CCNCC2)c2ccccc2n1-c1ccsc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055513/BDB055513.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055513/BDB055513.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055513/BDB055513.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055513/BDB055513.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055513/BDB055513.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50419726 IC50 229 nM Moderate DOI: 10.1016/j.bmc.2011.11.063
PMID: 22200345 		1