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US11312723, Example 6

E3L025346
Internal ID: BDB025346
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB025346/BDB025346.sdf
Basic Properties
Compound ID
E3L025346
Internal ID
BDB025346
Molecular formula
C17H23N5O
Molecular weight
313.405000
Exact mass
313.190260
XLogP
1.7618
TPSA
88.7300
HBA / HBD
4 / 3
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 250.00000000 nM
1 activity record(s) imported
InChIKey
WTXHTBCOHNKKPX-UHFFFAOYSA-N
SMILES
CCc1cc2c([nH]1)CCCC2C(=O)n1nc2c(c1N)CNCC2
Aliases
BDBM551848 (preferred) US11312723, Example 6 (source_name) BDBM551848 (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:BDBM551848 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM551848 Open - 10.7270/Q2XK8JRC
PubChem CID153254044 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2c([nH]1)CCCC2C(=O)n1nc2c(c1N)CNCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025346/BDB025346.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025346/BDB025346.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025346/BDB025346.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025346/BDB025346.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025346/BDB025346.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM551848 IC50 250 nM Moderate DOI: 10.7270/Q2XK8JRC 1