< Back to small molecule database

US11312723, Example 144

E3L025467
Internal ID: BDB025467
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB025467/BDB025467.sdf
Basic Properties
Compound ID
E3L025467
Internal ID
BDB025467
Molecular formula
C19H22FN5O3S
Molecular weight
419.482000
Exact mass
419.142739
XLogP
1.6943
TPSA
110.3200
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 230.00000000 nM
1 activity record(s) imported
InChIKey
APDFQIOWBBCWDW-UHFFFAOYSA-N
SMILES
Nc1c2c(nn1C(=O)C1CCNc3ccc(F)cc31)CN(S(=O)(=O)C1CC1)CC2
Aliases
BDBM551974 (preferred) US11312723, Example 144 (source_name) BDBM551974 (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:BDBM551974 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM551974 Open - 10.7270/Q2XK8JRC
PubChem CID146985416 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1c2c(nn1C(=O)C1CCNc3ccc(F)cc31)CN(S(=O)(=O)C1CC1)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025467/BDB025467.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025467/BDB025467.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025467/BDB025467.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025467/BDB025467.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025467/BDB025467.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM551974 IC50 230 nM Moderate DOI: 10.7270/Q2XK8JRC 1