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US11312723, Example 105

E3L025431
Internal ID: BDB025431
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB025431/BDB025431.sdf
Basic Properties
Compound ID
E3L025431
Internal ID
BDB025431
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 1000.00000000 nM
1 activity record(s) imported
InChIKey
WRBFJWZINIIWPY-UHFFFAOYSA-N
SMILES
Nc1c2c(nn1C(=O)C1CCNc3ccccc31)CN(S(=O)(=O)c1ccccc1)CC2
Aliases
BDBM551938 (preferred) US11312723, Example 105 (source_name) BDBM551938 (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:BDBM551938 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM551938 Open - 10.7270/Q2XK8JRC
PubChem CID155316132 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1c2c(nn1C(=O)C1CCNc3ccccc31)CN(S(=O)(=O)c1ccccc1)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025431/BDB025431.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025431/BDB025431.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025431/BDB025431.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025431/BDB025431.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025431/BDB025431.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM551938 IC50 1000 nM Moderate DOI: 10.7270/Q2XK8JRC 1