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BDBM42385

E3L002127
Internal ID: BDB002127
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002127/BDB002127.sdf
Basic Properties
Compound ID
E3L002127
Internal ID
BDB002127
Molecular formula
C24H24ClN5O2S
Molecular weight
482.009000
Exact mass
481.133924
XLogP
4.8055
TPSA
67.4000
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
XHJCGKGBOXIPKJ-UHFFFAOYSA-N
SMILES
CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1cc2cc(Cl)ccc2o1
Aliases
BDBM42385 (preferred) 1-({[5-(5-chloro-1-benzofuran-2-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]thio}acetyl)-4-phenylpiperazine (source_name) BDBM42385 (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:BDBM42385 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM42385 Open - 10.7270/Q21G0JQS
PubChem CID2958440 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1cc2cc(Cl)ccc2o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002127/BDB002127.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002127/BDB002127.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002127/BDB002127.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002127/BDB002127.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002127/BDB002127.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM42385 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1