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US11180484, Example 52

E3L022769
Internal ID: BDB022769
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB022769/BDB022769.sdf
Basic Properties
Compound ID
E3L022769
Internal ID
BDB022769
Molecular formula
C27H25FN6O4
Molecular weight
516.533000
Exact mass
516.192131
XLogP
2.6322
TPSA
124.0600
HBA / HBD
7 / 1
Rotatable bonds
10
Heavy atoms / rings
38 / 4
Activity summary
IC50 > 4000.00000000 nM
1 activity record(s) imported
InChIKey
YPPJNDBRBJRPMM-UHFFFAOYSA-N
SMILES
COCc1nn(Cc2ccc(Cn3ccccc3=O)nc2)cc1C(=O)NCc1c(C#N)ccc(OC)c1F
Aliases
BDBM528115 (preferred) US11180484, Example 52 (source_name) BDBM528115 (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:BDBM528115 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM528115 Open - 10.7270/Q2MG7SP5
PubChem CID139301840 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCc1nn(Cc2ccc(Cn3ccccc3=O)nc2)cc1C(=O)NCc1c(C#N)ccc(OC)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022769/BDB022769.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022769/BDB022769.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022769/BDB022769.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022769/BDB022769.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022769/BDB022769.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM528115 IC50 >4000 nM Low DOI: 10.7270/Q2MG7SP5 1