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US11312723, Example 39

E3L025379
Internal ID: BDB025379
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB025379/BDB025379.sdf
Basic Properties
Compound ID
E3L025379
Internal ID
BDB025379
Molecular formula
C19H25N5O3S
Molecular weight
403.508000
Exact mass
403.167811
XLogP
1.8012
TPSA
110.3200
HBA / HBD
6 / 2
Rotatable bonds
2
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 150.00000000 nM
1 activity record(s) imported
InChIKey
SHZCWYZJVONKFR-UHFFFAOYSA-N
SMILES
CC1(C)CC(C(=O)n2nc3c(c2N)CCN(S(C)(=O)=O)C3)c2ccccc2N1
Aliases
BDBM551881 (preferred) US11312723, Example 39 (source_name) BDBM551881 (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:BDBM551881 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM551881 Open - 10.7270/Q2XK8JRC
PubChem CID146849224 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CC(C(=O)n2nc3c(c2N)CCN(S(C)(=O)=O)C3)c2ccccc2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025379/BDB025379.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025379/BDB025379.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025379/BDB025379.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025379/BDB025379.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025379/BDB025379.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM551881 IC50 150 nM Moderate DOI: 10.7270/Q2XK8JRC 1