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BDBM40345

E3L002012
Internal ID: BDB002012
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002012/BDB002012.sdf
Basic Properties
Compound ID
E3L002012
Internal ID
BDB002012
Molecular formula
C21H29N3O4S2
Molecular weight
451.614000
Exact mass
451.159948
XLogP
2.5819
TPSA
78.9500
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
30 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
BVNVBSOEFMFBJH-UHFFFAOYSA-N
SMILES
CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC(c2cccs2)N2CCOCC2)cc1
Aliases
BDBM40345 (preferred) 4-(diethylsulfamoyl)-N-[2-morpholino-2-(2-thienyl)ethyl]benzamide;hydrochloride (source_name) BDBM40345 (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:BDBM40345 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40345 Open - 10.7270/Q2BC3WZZ
PubChem CID2997555 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC(c2cccs2)N2CCOCC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002012/BDB002012.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002012/BDB002012.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002012/BDB002012.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002012/BDB002012.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002012/BDB002012.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40345 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1