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US11312723, Example 48

E3L025386
Internal ID: BDB025386
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB025386/BDB025386.sdf
Basic Properties
Compound ID
E3L025386
Internal ID
BDB025386
Molecular formula
C19H24N6O4S
Molecular weight
432.506000
Exact mass
432.157974
XLogP
0.9810
TPSA
139.4200
HBA / HBD
7 / 3
Rotatable bonds
3
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
HJHZJABTQVMFSW-UHFFFAOYSA-N
SMILES
CC(=O)Nc1ccc2c(c1)C(C(=O)n1nc(N)c3c1CN(S(C)(=O)=O)CC3)CCN2
Aliases
BDBM551888 (preferred) US11312723, Example 48 (source_name) BDBM551888 (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:BDBM551888 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM551888 Open - 10.7270/Q2XK8JRC
PubChem CID147789351 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ccc2c(c1)C(C(=O)n1nc(N)c3c1CN(S(C)(=O)=O)CC3)CCN2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025386/BDB025386.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025386/BDB025386.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025386/BDB025386.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025386/BDB025386.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025386/BDB025386.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM551888 IC50 >30000 nM Low DOI: 10.7270/Q2XK8JRC 1