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BDBM45539

E3L002669
Internal ID: BDB002669
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002669/BDB002669.sdf
Basic Properties
Compound ID
E3L002669
Internal ID
BDB002669
Molecular formula
C15H19N3O3S
Molecular weight
321.402000
Exact mass
321.114712
XLogP
1.0553
TPSA
70.6700
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
22 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
NLVPATXVFMATLN-UHFFFAOYSA-N
SMILES
COC(=O)CC1C(=O)NCCN1C(=S)Nc1cccc(C)c1
Aliases
BDBM45539 (preferred) Methyl (1-{[(3-methylphenyl)amino]carbonothioyl}-3-oxo-2-piperazinyl)acetate (source_name) BDBM45539 (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:BDBM45539 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45539 Open - 10.7270/Q21G0JQS
PubChem CID2949761 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)CC1C(=O)NCCN1C(=S)Nc1cccc(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002669/BDB002669.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002669/BDB002669.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002669/BDB002669.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002669/BDB002669.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002669/BDB002669.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45539 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1