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US11180484, Example 57

E3L022771
Internal ID: BDB022771
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB022771/BDB022771.sdf
Basic Properties
Compound ID
E3L022771
Internal ID
BDB022771
Molecular formula
C28H30FN5O4
Molecular weight
519.577000
Exact mass
519.228183
XLogP
3.5397
TPSA
109.4800
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
38 / 4
Activity summary
IC50 > 40000.00000000 nM
1 activity record(s) imported
InChIKey
XPTZMLCDXVNVHH-UHFFFAOYSA-N
SMILES
COCc1nn(Cc2ccc(CN3CCCCC3=O)cc2)cc1C(=O)NCc1c(C#N)ccc(OC)c1F
Aliases
BDBM528117 (preferred) US11180484, Example 57 (source_name) BDBM528117 (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:BDBM528117 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM528117 Open - 10.7270/Q2MG7SP5
PubChem CID139301879 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)NCc1c(C#N)ccc(OC)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022771/BDB022771.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022771/BDB022771.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022771/BDB022771.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022771/BDB022771.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022771/BDB022771.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM528117 IC50 >40000 nM Low DOI: 10.7270/Q2MG7SP5 1