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BDBM40354

E3L002021
Internal ID: BDB002021
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002021/BDB002021.sdf
Basic Properties
Compound ID
E3L002021
Internal ID
BDB002021
Molecular formula
C17H22N4O4S
Molecular weight
378.454000
Exact mass
378.136176
XLogP
2.4549
TPSA
84.8600
HBA / HBD
8 / 0
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
NFTXYWUFEVLODH-UHFFFAOYSA-N
SMILES
CCOC(=O)c1sc2ncnc(N3CCN(C(=O)OCC)CC3)c2c1C
Aliases
BDBM40354 (preferred) Ethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (source_name) BDBM40354 (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:BDBM40354 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40354 Open - 10.7270/Q2BC3WZZ
PubChem CID3236381 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1sc2ncnc(N3CCN(C(=O)OCC)CC3)c2c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002021/BDB002021.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002021/BDB002021.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002021/BDB002021.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002021/BDB002021.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002021/BDB002021.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40354 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1