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US11312723, Example 106

E3L025432
Internal ID: BDB025432
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB025432/BDB025432.sdf
Basic Properties
Compound ID
E3L025432
Internal ID
BDB025432
Molecular formula
C22H23N5O3S
Molecular weight
437.525000
Exact mass
437.152161
XLogP
2.4519
TPSA
110.3200
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 50000.00000000 nM
1 activity record(s) imported
InChIKey
ZIRPGQOVNGKEOD-UHFFFAOYSA-N
SMILES
Nc1nn(C(=O)C2CCNc3ccccc32)c2c1CCN(S(=O)(=O)c1ccccc1)C2
Aliases
BDBM551939 (preferred) US11312723, Example 106 (source_name) BDBM551939 (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:BDBM551939 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM551939 Open - 10.7270/Q2XK8JRC
PubChem CID155316124 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nn(C(=O)C2CCNc3ccccc32)c2c1CCN(S(=O)(=O)c1ccccc1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025432/BDB025432.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025432/BDB025432.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025432/BDB025432.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025432/BDB025432.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025432/BDB025432.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM551939 IC50 50000 nM Low DOI: 10.7270/Q2XK8JRC 1