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BDBM45337

E3L002468
Internal ID: BDB002468
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002468/BDB002468.sdf
Basic Properties
Compound ID
E3L002468
Internal ID
BDB002468
Molecular formula
C24H23ClN4O4S
Molecular weight
498.992000
Exact mass
498.112854
XLogP
5.1996
TPSA
91.4100
HBA / HBD
7 / 1
Rotatable bonds
10
Heavy atoms / rings
34 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
WDMJXGQJRZEAAS-UHFFFAOYSA-N
SMILES
COc1ccc(C)cc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1
Aliases
BDBM45337 (preferred) 2-[[5-[(4-chlorophenoxy)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide (source_name) BDBM45337 (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:BDBM45337 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45337 Open - 10.7270/Q21G0JQS
PubChem CID666557 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C)cc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002468/BDB002468.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002468/BDB002468.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002468/BDB002468.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002468/BDB002468.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002468/BDB002468.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45337 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1