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BDBM45550

E3L002680
Internal ID: BDB002680
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002680/BDB002680.sdf
Basic Properties
Compound ID
E3L002680
Internal ID
BDB002680
Molecular formula
C18H15Cl2N5OS
Molecular weight
420.325000
Exact mass
419.037436
XLogP
4.5637
TPSA
72.7000
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
27 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
DKYXXCBKKAOGBM-UHFFFAOYSA-N
SMILES
C=CCn1c(SCC(=O)Nc2cccnc2Cl)nnc1-c1ccc(Cl)cc1
Aliases
BDBM45550 (preferred) 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloropyridin-3-yl)acetamide (source_name) BDBM45550 (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:BDBM45550 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45550 Open - 10.7270/Q21G0JQS
PubChem CID2125687 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCn1c(SCC(=O)Nc2cccnc2Cl)nnc1-c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002680/BDB002680.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002680/BDB002680.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002680/BDB002680.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002680/BDB002680.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002680/BDB002680.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45550 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1