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US11312723, Example 97

E3L025424
Internal ID: BDB025424
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB025424/BDB025424.sdf
Basic Properties
Compound ID
E3L025424
Internal ID
BDB025424
Molecular formula
C16H21N5O
Molecular weight
299.378000
Exact mass
299.174610
XLogP
1.5416
TPSA
79.9400
HBA / HBD
4 / 2
Rotatable bonds
1
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 8500.00000000 nM
1 activity record(s) imported
InChIKey
DIWYMGFUYXZHAG-UHFFFAOYSA-N
SMILES
CN1CCc2nn(C(=O)C3CCCc4[nH]ccc43)c(N)c2C1
Aliases
BDBM551931 (preferred) US11312723, Example 97 (source_name) BDBM551931 (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:BDBM551931 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM551931 Open - 10.7270/Q2XK8JRC
PubChem CID147369918 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCc2nn(C(=O)C3CCCc4[nH]ccc43)c(N)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025424/BDB025424.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025424/BDB025424.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025424/BDB025424.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025424/BDB025424.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025424/BDB025424.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM551931 IC50 8500 nM Low DOI: 10.7270/Q2XK8JRC 1