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US11312723, Example 85

E3L025414
Internal ID: BDB025414
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB025414/BDB025414.sdf
Basic Properties
Compound ID
E3L025414
Internal ID
BDB025414
Molecular formula
C17H19N5O
Molecular weight
309.373000
Exact mass
309.158960
XLogP
1.9314
TPSA
79.9400
HBA / HBD
4 / 2
Rotatable bonds
1
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
XOWJGMYCCKCBLC-UHFFFAOYSA-N
SMILES
Cc1cc2c(C(=O)n3nc4c(c3N)CN(C)CC4)cccc2[nH]1
Aliases
BDBM551921 (preferred) US11312723, Example 85 (source_name) BDBM551921 (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:BDBM551921 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM551921 Open - 10.7270/Q2XK8JRC
PubChem CID149258992 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2c(C(=O)n3nc4c(c3N)CN(C)CC4)cccc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025414/BDB025414.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025414/BDB025414.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025414/BDB025414.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025414/BDB025414.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025414/BDB025414.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM551921 IC50 30 nM High DOI: 10.7270/Q2XK8JRC 1