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BDBM32921

E3L001681
Internal ID: BDB001681
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001681/BDB001681.sdf
Basic Properties
Compound ID
E3L001681
Internal ID
BDB001681
Molecular formula
C9H15N3O2S
Molecular weight
229.305000
Exact mass
229.088498
XLogP
0.6260
TPSA
63.2500
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
15 / 1
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
ARJMDCCNPUTRSU-UHFFFAOYSA-N
SMILES
COCCNCC(=O)Nc1nc(C)cs1
Aliases
BDBM32921 (preferred) 2-(2-methoxyethylamino)-N-(4-methyl-1,3-thiazol-2-yl)acetamide (source_name) BDBM32921 (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:BDBM32921 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32921 Open - 10.7270/Q21G0JQS
PubChem CID3229599 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCNCC(=O)Nc1nc(C)cs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001681/BDB001681.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001681/BDB001681.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001681/BDB001681.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001681/BDB001681.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001681/BDB001681.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32921 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1