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BDBM45475

E3L002606
Internal ID: BDB002606
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002606/BDB002606.sdf
Basic Properties
Compound ID
E3L002606
Internal ID
BDB002606
Molecular formula
C14H17N3O2S
Molecular weight
291.376000
Exact mass
291.104148
XLogP
4.0526
TPSA
64.1100
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
20 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
UKNWKIBYNQFWHF-UHFFFAOYSA-N
SMILES
CCC(CC)c1nnc(NC(=O)Oc2ccccc2)s1
Aliases
BDBM45475 (preferred) Phenyl [5-(1-ethylpropyl)-1,3,4-thiadiazol-2-yl]carbamate (source_name) BDBM45475 (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:BDBM45475 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45475 Open - 10.7270/Q21G0JQS
PubChem CID735090 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(CC)c1nnc(NC(=O)Oc2ccccc2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002606/BDB002606.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002606/BDB002606.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002606/BDB002606.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002606/BDB002606.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002606/BDB002606.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45475 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1