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US11180484, Example 39

E3L022762
Internal ID: BDB022762
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB022762/BDB022762.sdf
Basic Properties
Compound ID
E3L022762
Internal ID
BDB022762
Molecular formula
C28H27FN8O4
Molecular weight
558.574000
Exact mass
558.213930
XLogP
2.3412
TPSA
130.9800
HBA / HBD
8 / 1
Rotatable bonds
11
Heavy atoms / rings
41 / 5
Activity summary
IC50 > 4000.00000000 nM
1 activity record(s) imported
InChIKey
CQJUCEDANVNSLY-UHFFFAOYSA-N
SMILES
COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(-n2cnnn2)ccc(OC)c1F
Aliases
BDBM528105 (preferred) US11180484, Example 39 (source_name) BDBM528105 (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:BDBM528105 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM528105 Open - 10.7270/Q2MG7SP5
PubChem CID139301841 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(-n2cnnn2)ccc(OC)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022762/BDB022762.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022762/BDB022762.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022762/BDB022762.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022762/BDB022762.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022762/BDB022762.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM528105 IC50 >4000 nM Low DOI: 10.7270/Q2MG7SP5 1