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N-(4-bromo-2-chlorophenyl)-N'-(3-methoxyphenyl)thiourea

E3L001825
Internal ID: BDB001825
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001825/BDB001825.sdf
Basic Properties
Compound ID
E3L001825
Internal ID
BDB001825
Molecular formula
C14H12BrClN2OS
Molecular weight
371.687000
Exact mass
369.954224
XLogP
4.9200
TPSA
33.2900
HBA / HBD
2 / 2
Rotatable bonds
3
Heavy atoms / rings
20 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
USVKMDPDCLYHPK-UHFFFAOYSA-N
SMILES
COc1cccc(NC(=S)Nc2ccc(Br)cc2Cl)c1
Aliases
BDBM33948 (preferred) N-(4-bromo-2-chlorophenyl)-N'-(3-methoxyphenyl)thiourea (source_name) BDBM33948 (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:BDBM33948 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33948 Open - 10.7270/Q21G0JQS
PubChem CID2803097 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(NC(=S)Nc2ccc(Br)cc2Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001825/BDB001825.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001825/BDB001825.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001825/BDB001825.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001825/BDB001825.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001825/BDB001825.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33948 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1