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US11312723, Example 90

E3L025419
Internal ID: BDB025419
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB025419/BDB025419.sdf
Basic Properties
Compound ID
E3L025419
Internal ID
BDB025419
Molecular formula
C18H22N6O2
Molecular weight
354.414000
Exact mass
354.180424
XLogP
1.4024
TPSA
105.2800
HBA / HBD
5 / 3
Rotatable bonds
1
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 1500.00000000 nM
1 activity record(s) imported
InChIKey
TTZFDVKMSXNGQD-UHFFFAOYSA-N
SMILES
CNC(=O)N1CCc2c(c(N)nn2C(=O)C2CCNc3ccccc32)C1
Aliases
BDBM551926 (preferred) US11312723, Example 90 (source_name) BDBM551926 (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:BDBM551926 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM551926 Open - 10.7270/Q2XK8JRC
PubChem CID155316169 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)N1CCc2c(c(N)nn2C(=O)C2CCNc3ccccc32)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025419/BDB025419.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025419/BDB025419.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025419/BDB025419.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025419/BDB025419.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025419/BDB025419.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM551926 IC50 1500 nM Low DOI: 10.7270/Q2XK8JRC 1