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3-(1-piperidinylsulfonyl)-N-(2-thiazolyl)benzamide

E3L002046
Internal ID: BDB002046
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002046/BDB002046.sdf
Basic Properties
Compound ID
E3L002046
Internal ID
BDB002046
Molecular formula
C15H17N3O3S2
Molecular weight
351.453000
Exact mass
351.071133
XLogP
2.5700
TPSA
79.3700
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
JYXYORMUHPDZOG-UHFFFAOYSA-N
SMILES
O=C(Nc1nccs1)c1cccc(S(=O)(=O)N2CCCCC2)c1
Aliases
BDBM40379 (preferred) 3-(1-piperidinylsulfonyl)-N-(2-thiazolyl)benzamide (source_name) BDBM40379 (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:BDBM40379 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40379 Open - 10.7270/Q2BC3WZZ
PubChem CID1101752 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1nccs1)c1cccc(S(=O)(=O)N2CCCCC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002046/BDB002046.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002046/BDB002046.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002046/BDB002046.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002046/BDB002046.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002046/BDB002046.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40379 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1