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BDBM45645

E3L002775
Internal ID: BDB002775
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002775/BDB002775.sdf
Basic Properties
Compound ID
E3L002775
Internal ID
BDB002775
Molecular formula
C25H26FN3OS
Molecular weight
435.568000
Exact mass
435.178062
XLogP
4.0613
TPSA
44.3700
HBA / HBD
2 / 2
Rotatable bonds
9
Heavy atoms / rings
31 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
ITQXCPNPSZOQHN-UHFFFAOYSA-N
SMILES
O=C(CNC(=S)N(Cc1ccccc1)Cc1ccccc1F)NCCc1ccccc1
Aliases
BDBM45645 (preferred) 2-[[benzyl-(2-fluorobenzyl)thiocarbamoyl]amino]-N-phenethyl-acetamide (source_name) BDBM45645 (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:BDBM45645 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45645 Open - 10.7270/Q21G0JQS
PubChem CID4985031 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CNC(=S)N(Cc1ccccc1)Cc1ccccc1F)NCCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002775/BDB002775.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002775/BDB002775.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002775/BDB002775.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002775/BDB002775.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002775/BDB002775.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45645 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1