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US11312723, Example 169

E3L025491
Internal ID: BDB025491
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB025491/BDB025491.sdf
Basic Properties
Compound ID
E3L025491
Internal ID
BDB025491
Molecular formula
C22H24N6O3S
Molecular weight
452.540000
Exact mass
452.163060
XLogP
2.0846
TPSA
123.2100
HBA / HBD
7 / 2
Rotatable bonds
3
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 15000.00000000 nM
1 activity record(s) imported
InChIKey
HSNVDHGKXQURLT-UHFFFAOYSA-N
SMILES
CS(=O)(=O)N1CCc2c(N)nn(C(=O)C3CCNc4ccc(-c5ccncc5)cc43)c2C1
Aliases
BDBM551998 (preferred) US11312723, Example 169 (source_name) BDBM551998 (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:BDBM551998 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM551998 Open - 10.7270/Q2XK8JRC
PubChem CID147838736 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)N1CCc2c(N)nn(C(=O)C3CCNc4ccc(-c5ccncc5)cc43)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025491/BDB025491.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025491/BDB025491.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025491/BDB025491.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025491/BDB025491.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025491/BDB025491.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM551998 IC50 15000 nM Low DOI: 10.7270/Q2XK8JRC 1