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US11312723, Example 61

E3L025398
Internal ID: BDB025398
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB025398/BDB025398.sdf
Basic Properties
Compound ID
E3L025398
Internal ID
BDB025398
Molecular formula
C18H23N5O4S
Molecular weight
405.480000
Exact mass
405.147075
XLogP
1.0312
TPSA
119.5500
HBA / HBD
7 / 2
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 100.00000000 nM
2 activity record(s) imported
InChIKey
VENDHXBGIRNKHA-UHFFFAOYSA-N
SMILES
COc1cccc2c1NCCC2C(=O)n1nc2c(c1N)CCN(S(C)(=O)=O)C2
Aliases
BDBM551901 (preferred) US11312723, Example 61 (source_name) BDBM551901 (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:BDBM551901 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM551901 Open - 10.7270/Q2XK8JRC
PubChem CID155163275 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc2c1NCCC2C(=O)n1nc2c(c1N)CCN(S(C)(=O)=O)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025398/BDB025398.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025398/BDB025398.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025398/BDB025398.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025398/BDB025398.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025398/BDB025398.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM551901 IC50 100 nM High DOI: 10.7270/Q2XK8JRC 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM551901 IC50 35000 nM Low DOI: 10.7270/Q2XK8JRC 1