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US11312723, Example 109

E3L025435
Internal ID: BDB025435
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB025435/BDB025435.sdf
Basic Properties
Compound ID
E3L025435
Internal ID
BDB025435
Molecular formula
C23H23N5O2
Molecular weight
401.470000
Exact mass
401.185175
XLogP
2.9034
TPSA
93.2500
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 800.00000000 nM
1 activity record(s) imported
InChIKey
OBXXRAYHNLJUQY-UHFFFAOYSA-N
SMILES
Nc1c2c(nn1C(=O)C1CCNc3ccccc31)CN(C(=O)c1ccccc1)CC2
Aliases
BDBM551942 (preferred) US11312723, Example 109 (source_name) BDBM551942 (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:BDBM551942 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM551942 Open - 10.7270/Q2XK8JRC
PubChem CID148736161 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1c2c(nn1C(=O)C1CCNc3ccccc31)CN(C(=O)c1ccccc1)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025435/BDB025435.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025435/BDB025435.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025435/BDB025435.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025435/BDB025435.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025435/BDB025435.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM551942 IC50 800 nM Moderate DOI: 10.7270/Q2XK8JRC 1