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1-(Cycloheptylideneamino)-3-(2-methoxyethyl)thiourea

E3L001819
Internal ID: BDB001819
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001819/BDB001819.sdf
Basic Properties
Compound ID
E3L001819
Internal ID
BDB001819
Molecular formula
C11H21N3OS
Molecular weight
243.376000
Exact mass
243.140533
XLogP
1.8071
TPSA
45.6500
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
16 / 1
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
HUNRLTPXXMDYGU-UHFFFAOYSA-N
SMILES
COCCNC(=S)NN=C1CCCCCC1
Aliases
BDBM33891 (preferred) 1-(Cycloheptylideneamino)-3-(2-methoxyethyl)thiourea (source_name) BDBM33891 (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:BDBM33891 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33891 Open - 10.7270/Q21G0JQS
PubChem CID4175604 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCNC(=S)NN=C1CCCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001819/BDB001819.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001819/BDB001819.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001819/BDB001819.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001819/BDB001819.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001819/BDB001819.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33891 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1