< Back to small molecule database

BDBM40393

E3L002060
Internal ID: BDB002060
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002060/BDB002060.sdf
Basic Properties
Compound ID
E3L002060
Internal ID
BDB002060
Molecular formula
C14H16N4S
Molecular weight
272.377000
Exact mass
272.109568
XLogP
3.4655
TPSA
46.5000
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
19 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
GJOMJSKCSPNLCE-UHFFFAOYSA-N
SMILES
CCCSc1nnc(-c2c[nH]c3ccccc23)n1C
Aliases
BDBM40393 (preferred) (3Z)-3-(4-methyl-3-propylsulfanyl-1H-1,2,4-triazol-5-ylidene)indole (source_name) BDBM40393 (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:BDBM40393 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40393 Open - 10.7270/Q2BC3WZZ
PubChem CID4581303 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCSc1nnc(-c2c[nH]c3ccccc23)n1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002060/BDB002060.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002060/BDB002060.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002060/BDB002060.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002060/BDB002060.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002060/BDB002060.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40393 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1