< Back to small molecule database

BDBM45634

E3L002764
Internal ID: BDB002764
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002764/BDB002764.sdf
Basic Properties
Compound ID
E3L002764
Internal ID
BDB002764
Molecular formula
C14H16N4O3S2
Molecular weight
352.441000
Exact mass
352.066382
XLogP
2.4163
TPSA
107.2000
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
23 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
KAVLQPKLORUJNG-UHFFFAOYSA-N
SMILES
CC(C)OC(=O)c1cccc(NC(=O)CSc2nnc(N)s2)c1
Aliases
BDBM45634 (preferred) Propan-2-yl 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate (source_name) BDBM45634 (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:BDBM45634 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45634 Open - 10.7270/Q21G0JQS
PubChem CID599970 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)OC(=O)c1cccc(NC(=O)CSc2nnc(N)s2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002764/BDB002764.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002764/BDB002764.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002764/BDB002764.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002764/BDB002764.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002764/BDB002764.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45634 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1