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US11180484, Example 64

E3L022775
Internal ID: BDB022775
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB022775/BDB022775.sdf
Basic Properties
Compound ID
E3L022775
Internal ID
BDB022775
Molecular formula
C26H20F4N8O2
Molecular weight
552.492000
Exact mass
552.164535
XLogP
3.2050
TPSA
112.5200
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
IC50 > 4000.00000000 nM
1 activity record(s) imported
InChIKey
QIVLFDQQTJYRNZ-UHFFFAOYSA-N
SMILES
O=C(NCc1c(F)cccc1-n1cnnn1)c1cn(Cc2ccc(Cn3ccccc3=O)cc2)nc1C(F)(F)F
Aliases
BDBM528121 (preferred) US11180484, Example 64 (source_name) BDBM528121 (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:BDBM528121 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM528121 Open - 10.7270/Q2MG7SP5
PubChem CID139301858 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCc1c(F)cccc1-n1cnnn1)c1cn(Cc2ccc(Cn3ccccc3=O)cc2)nc1C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022775/BDB022775.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022775/BDB022775.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022775/BDB022775.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022775/BDB022775.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022775/BDB022775.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM528121 IC50 >4000 nM Low DOI: 10.7270/Q2MG7SP5 1