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US11180484, Example 44

E3L022766
Internal ID: BDB022766
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB022766/BDB022766.sdf
Basic Properties
Compound ID
E3L022766
Internal ID
BDB022766
Molecular formula
C28H27FN6O3
Molecular weight
514.561000
Exact mass
514.212867
XLogP
3.1568
TPSA
105.1800
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
38 / 4
Activity summary
IC50 > 40000.00000000 nM
1 activity record(s) imported
InChIKey
GLQJORYVDYGMMX-UHFFFAOYSA-N
SMILES
COc1ccc(C#N)c(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2N(C)C)c1F
Aliases
BDBM528110 (preferred) US11180484, Example 44 (source_name) BDBM528110 (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:BDBM528110 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM528110 Open - 10.7270/Q2MG7SP5
PubChem CID139301855 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C#N)c(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2N(C)C)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022766/BDB022766.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022766/BDB022766.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022766/BDB022766.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022766/BDB022766.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022766/BDB022766.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM528110 IC50 >40000 nM Low DOI: 10.7270/Q2MG7SP5 1