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US11312723, Example 111

E3L025437
Internal ID: BDB025437
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB025437/BDB025437.sdf
Basic Properties
Compound ID
E3L025437
Internal ID
BDB025437
Molecular formula
C17H22N6O3S
Molecular weight
390.469000
Exact mass
390.147410
XLogP
0.5272
TPSA
122.3500
HBA / HBD
6 / 3
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
OJHYULDHFKPDSI-UHFFFAOYSA-N
SMILES
CNS(=O)(=O)N1CCc2c(nn(C(=O)C3CCNc4ccccc43)c2N)C1
Aliases
BDBM551944 (preferred) US11312723, Example 111 (source_name) BDBM551944 (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:BDBM551944 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM551944 Open - 10.7270/Q2XK8JRC
PubChem CID148775770 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNS(=O)(=O)N1CCc2c(nn(C(=O)C3CCNc4ccccc43)c2N)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025437/BDB025437.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025437/BDB025437.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025437/BDB025437.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025437/BDB025437.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025437/BDB025437.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM551944 IC50 2000 nM Low DOI: 10.7270/Q2XK8JRC 1