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4-methoxy-N-(4-(thiophen-2-yl)thiazol-2-yl)benzamide

E3L001637
Internal ID: BDB001637
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001637/BDB001637.sdf
Basic Properties
Compound ID
E3L001637
Internal ID
BDB001637
Molecular formula
C15H12N2O2S2
Molecular weight
316.407000
Exact mass
316.034020
XLogP
4.1325
TPSA
51.2200
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
21 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
ARDXTNYXOIAXHF-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)Nc2nc(-c3cccs3)cs2)cc1
Aliases
BDBM32776 (preferred) 4-methoxy-N-(4-(thiophen-2-yl)thiazol-2-yl)benzamide (source_name) BDBM32776 (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:BDBM32776 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32776 Open - 10.7270/Q21G0JQS
PubChem CID746912 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)Nc2nc(-c3cccs3)cs2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001637/BDB001637.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001637/BDB001637.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001637/BDB001637.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001637/BDB001637.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001637/BDB001637.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32776 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1