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BDBM45388

E3L002519
Internal ID: BDB002519
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002519/BDB002519.sdf
Basic Properties
Compound ID
E3L002519
Internal ID
BDB002519
Molecular formula
C12H12ClN3S
Molecular weight
265.769000
Exact mass
265.044046
XLogP
2.7677
TPSA
29.8500
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
17 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
ZUJCUEIOIFKOOY-UHFFFAOYSA-N
SMILES
Cc1cnn(C(=S)NCc2ccc(Cl)cc2)c1
Aliases
BDBM45388 (preferred) N-(4-chlorobenzyl)-4-methyl-1H-pyrazole-1-carbothioamide (source_name) BDBM45388 (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:BDBM45388 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45388 Open - 10.7270/Q21G0JQS
PubChem CID970944 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnn(C(=S)NCc2ccc(Cl)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002519/BDB002519.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002519/BDB002519.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002519/BDB002519.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002519/BDB002519.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002519/BDB002519.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45388 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1