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BDBM45670

E3L002800
Internal ID: BDB002800
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002800/BDB002800.sdf
Basic Properties
Compound ID
E3L002800
Internal ID
BDB002800
Molecular formula
C16H17ClN2OS
Molecular weight
320.845000
Exact mass
320.075012
XLogP
4.1774
TPSA
24.5000
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
21 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
JBGFMJIKWZNFNA-UHFFFAOYSA-N
SMILES
COc1ccc(CN(C)C(=S)Nc2ccc(Cl)cc2)cc1
Aliases
BDBM45670 (preferred) 3-(4-Chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-methylthiourea (source_name) BDBM45670 (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:BDBM45670 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45670 Open - 10.7270/Q21G0JQS
PubChem CID2105732 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CN(C)C(=S)Nc2ccc(Cl)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002800/BDB002800.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002800/BDB002800.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002800/BDB002800.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002800/BDB002800.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002800/BDB002800.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45670 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1