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US11312723, Example 46

E3L025384
Internal ID: BDB025384
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB025384/BDB025384.sdf
Basic Properties
Compound ID
E3L025384
Internal ID
BDB025384
Molecular formula
C20H27N5O3S
Molecular weight
417.535000
Exact mass
417.183461
XLogP
2.1460
TPSA
110.3200
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
29 / 4
Activity summary
IC50 > 80000.00000000 nM
1 activity record(s) imported
InChIKey
SDPPHXXJFDNRSQ-UHFFFAOYSA-N
SMILES
CC(C)c1ccc2c(c1)C(C(=O)n1nc(N)c3c1CN(S(C)(=O)=O)CC3)CCN2
Aliases
BDBM551886 (preferred) US11312723, Example 46 (source_name) BDBM551886 (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:BDBM551886 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM551886 Open - 10.7270/Q2XK8JRC
PubChem CID146828876 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccc2c(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/BDB025384/BDB025384.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025384/BDB025384.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025384/BDB025384.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025384/BDB025384.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025384/BDB025384.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM551886 IC50 >80000 nM Low DOI: 10.7270/Q2XK8JRC 1