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N-(acetamidocarbamothioyl)benzamide

E3L001815
Internal ID: BDB001815
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001815/BDB001815.sdf
Basic Properties
Compound ID
E3L001815
Internal ID
BDB001815
Molecular formula
C10H11N3O2S
Molecular weight
237.284000
Exact mass
237.057198
XLogP
0.3420
TPSA
70.2300
HBA / HBD
3 / 3
Rotatable bonds
1
Heavy atoms / rings
16 / 1
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
ISZGNMGBRFLINK-UHFFFAOYSA-N
SMILES
CC(=O)NNC(=S)NC(=O)c1ccccc1
Aliases
BDBM33859 (preferred) N-(acetamidocarbamothioyl)benzamide (source_name) BDBM33859 (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:BDBM33859 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33859 Open - 10.7270/Q21G0JQS
PubChem CID1728349 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NNC(=S)NC(=O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001815/BDB001815.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001815/BDB001815.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001815/BDB001815.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001815/BDB001815.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001815/BDB001815.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33859 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1