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US11312723, Example 110

E3L025436
Internal ID: BDB025436
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB025436/BDB025436.sdf
Basic Properties
Compound ID
E3L025436
Internal ID
BDB025436
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 60000.00000000 nM
1 activity record(s) imported
InChIKey
QCZPZIPGLJOMRK-UHFFFAOYSA-N
SMILES
Nc1nn(C(=O)C2CCNc3ccccc32)c2c1CCN(C(=O)c1ccccc1)C2
Aliases
BDBM551943 (preferred) US11312723, Example 110 (source_name) BDBM551943 (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:BDBM551943 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM551943 Open - 10.7270/Q2XK8JRC
PubChem CID149018451 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nn(C(=O)C2CCNc3ccccc32)c2c1CCN(C(=O)c1ccccc1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025436/BDB025436.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025436/BDB025436.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025436/BDB025436.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025436/BDB025436.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025436/BDB025436.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM551943 IC50 60000 nM Low DOI: 10.7270/Q2XK8JRC 1