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BDBM45560

E3L002690
Internal ID: BDB002690
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002690/BDB002690.sdf
Basic Properties
Compound ID
E3L002690
Internal ID
BDB002690
Molecular formula
C21H17N3O2S
Molecular weight
375.453000
Exact mass
375.104148
XLogP
4.6102
TPSA
56.2700
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 5
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
MPKXYNWKQLMDJS-UHFFFAOYSA-N
SMILES
c1ccc(-c2csc3ncnc(NCC4COc5ccccc5O4)c23)cc1
Aliases
BDBM45560 (preferred) N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine (source_name) BDBM45560 (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:BDBM45560 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45560 Open - 10.7270/Q21G0JQS
PubChem CID5115067 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc(-c2csc3ncnc(NCC4COc5ccccc5O4)c23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002690/BDB002690.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002690/BDB002690.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002690/BDB002690.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002690/BDB002690.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002690/BDB002690.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45560 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1