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US11180484, Example 37

E3L022760
Internal ID: BDB022760
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB022760/BDB022760.sdf
Basic Properties
Compound ID
E3L022760
Internal ID
BDB022760
Molecular formula
C28H27N5O4
Molecular weight
497.555000
Exact mass
497.206304
XLogP
3.0981
TPSA
111.1700
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
37 / 4
Activity summary
IC50 > 40000.00000000 nM
1 activity record(s) imported
InChIKey
JWIURRVFGQJOEK-UHFFFAOYSA-N
SMILES
COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cc(OC)ccc1C#N
Aliases
BDBM528103 (preferred) US11180484, Example 37 (source_name) BDBM528103 (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:BDBM528103 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM528103 Open - 10.7270/Q2MG7SP5
PubChem CID121365064 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cc(OC)ccc1C#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022760/BDB022760.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022760/BDB022760.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022760/BDB022760.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022760/BDB022760.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022760/BDB022760.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM528103 IC50 >40000 nM Low DOI: 10.7270/Q2MG7SP5 1