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Sebetralstat

E3L017458
Internal ID: BDB017458
Activity data available Local docking-ready structure
Dock with P00748 Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB017458/BDB017458.sdf
Basic Properties
Compound ID
E3L017458
Internal ID
BDB017458
Molecular formula
C26H26FN5O4
Molecular weight
491.523000
Exact mass
491.196883
XLogP
2.7605
TPSA
100.2700
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
36 / 4
Activity summary
IC50 > 10000.00000000 nM
4 activity record(s) imported
InChIKey
KGMPDQIYDKKXRD-UHFFFAOYSA-N
SMILES
COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1nccc(OC)c1F
Aliases
BDBM408717 (preferred) Sebetralstat (source_name) BDBM408717 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00748 F12
Coagulation factor XII		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM408717 medium
; target=Coagulation factor XII
P00797 REN
Renin		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM408717 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM408717 Open - 10.7270/Q2MG7SP5; 10.7270/Q2BG2SXX; 10.7270/Q2HT2TBQ PMID: 36251573
PubChem CID121365142 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1nccc(OC)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017458/BDB017458.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017458/BDB017458.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017458/BDB017458.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017458/BDB017458.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017458/BDB017458.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM408717 IC50 >40000 nM Low DOI: 10.7270/Q2BG2SXX 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM408717 IC50 >40000 nM Low DOI: 10.7270/Q2MG7SP5 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM408717 IC50 >40000 nM Low DOI: 10.7270/Q2HT2TBQ
PMID: 36251573 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM408717 IC50 >10000 nM Low DOI: 10.7270/Q2HT2TBQ
PMID: 36251573 		1