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BDBM50427039

E3L055693
Internal ID: BDB055693
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055693/BDB055693.sdf
Basic Properties
Compound ID
E3L055693
Internal ID
BDB055693
Molecular formula
C27H29N3O4S
Molecular weight
491.613000
Exact mass
491.187877
XLogP
3.3054
TPSA
96.5300
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 90.00000000 nM
1 activity record(s) imported
InChIKey
SOEKUZSTSXYGKH-VQTJNVASSA-N
SMILES
Cc1ccc(S(=O)(=O)N[C@H]2CNC[C@@H](C(=O)NCC3c4ccccc4Oc4ccccc43)C2)cc1
Aliases
BDBM50427039 (preferred) (3s,5r)-5-{[(4-Methylphenyl)sulfonyl]amino}-N-(9h-Xanthen-9-Ylmethyl)piperidine-3-Carboxamide (source_name) BDBM50427039 (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:BDBM50427039 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50427039 Open - 10.1021/jm301706j PMID: 23360239
PubChem CID11949623 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(S(=O)(=O)N[C@H]2CNC[C@@H](C(=O)NCC3c4ccccc4Oc4ccccc43)C2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055693/BDB055693.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055693/BDB055693.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055693/BDB055693.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055693/BDB055693.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055693/BDB055693.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50427039 IC50 90 nM High DOI: 10.1021/jm301706j
PMID: 23360239 		1