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N2,N2-di(4-methoxybenzyl)thiophene-2-carboxamide

E3L001705
Internal ID: BDB001705
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001705/BDB001705.sdf
Basic Properties
Compound ID
E3L001705
Internal ID
BDB001705
Molecular formula
C21H21NO3S
Molecular weight
367.470000
Exact mass
367.124215
XLogP
4.6079
TPSA
38.7700
HBA / HBD
4 / 0
Rotatable bonds
7
Heavy atoms / rings
26 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
UIPKGYJCFIYFAO-UHFFFAOYSA-N
SMILES
COc1ccc(CN(Cc2ccc(OC)cc2)C(=O)c2cccs2)cc1
Aliases
BDBM33032 (preferred) N2,N2-di(4-methoxybenzyl)thiophene-2-carboxamide (source_name) BDBM33032 (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:BDBM33032 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33032 Open - 10.7270/Q21G0JQS
PubChem CID2741087 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CN(Cc2ccc(OC)cc2)C(=O)c2cccs2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001705/BDB001705.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001705/BDB001705.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001705/BDB001705.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001705/BDB001705.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001705/BDB001705.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33032 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1