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US11180484, Example 88

E3L022785
Internal ID: BDB022785
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB022785/BDB022785.sdf
Basic Properties
Compound ID
E3L022785
Internal ID
BDB022785
Molecular formula
C24H26F2N10O3
Molecular weight
540.535000
Exact mass
540.215741
XLogP
1.6275
TPSA
138.0000
HBA / HBD
10 / 1
Rotatable bonds
10
Heavy atoms / rings
39 / 5
Activity summary
IC50 > 40000.00000000 nM
1 activity record(s) imported
InChIKey
GXMGYLDFFLDKJK-UHFFFAOYSA-N
SMILES
COCc1nn(Cc2cnc(N3CCC(F)(F)C3)nc2)cc1C(=O)NCc1cc(OC)ccc1-n1cnnn1
Aliases
BDBM528133 (preferred) US11180484, Example 88 (source_name) BDBM528133 (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:BDBM528133 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM528133 Open - 10.7270/Q2MG7SP5
PubChem CID132190827 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCc1nn(Cc2cnc(N3CCC(F)(F)C3)nc2)cc1C(=O)NCc1cc(OC)ccc1-n1cnnn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022785/BDB022785.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022785/BDB022785.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022785/BDB022785.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022785/BDB022785.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022785/BDB022785.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM528133 IC50 >40000 nM Low DOI: 10.7270/Q2MG7SP5 1