< Back to small molecule database

US11312723, Example 77

E3L025411
Internal ID: BDB025411
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB025411/BDB025411.sdf
Basic Properties
Compound ID
E3L025411
Internal ID
BDB025411
Molecular formula
C17H19FN4O2
Molecular weight
330.363000
Exact mass
330.149204
XLogP
2.2251
TPSA
82.1700
HBA / HBD
5 / 2
Rotatable bonds
1
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 70000.00000000 nM
1 activity record(s) imported
InChIKey
VWXBJACPADKYAM-LLVKDONJSA-N
SMILES
Cc1cc(F)cc2c1NCC[C@H]2C(=O)n1nc2c(c1N)CCOC2
Aliases
BDBM551917 (preferred) US11312723, Example 77 (source_name) BDBM551917 (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:BDBM551917 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM551917 Open - 10.7270/Q2XK8JRC
PubChem CID155163293 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(F)cc2c1NCC[C@H]2C(=O)n1nc2c(c1N)CCOC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025411/BDB025411.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025411/BDB025411.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025411/BDB025411.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025411/BDB025411.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025411/BDB025411.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM551917 IC50 70000 nM Low DOI: 10.7270/Q2XK8JRC 1