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US11180484, Example 6

E3L022743
Internal ID: BDB022743
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB022743/BDB022743.sdf
Basic Properties
Compound ID
E3L022743
Internal ID
BDB022743
Molecular formula
C25H21F4N5O3
Molecular weight
515.467000
Exact mass
515.158052
XLogP
3.6329
TPSA
91.0400
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
37 / 4
Activity summary
IC50 > 4000.00000000 nM
2 activity record(s) imported
InChIKey
NKTBXDIJVDKJRR-UHFFFAOYSA-N
SMILES
COc1ccnc(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2C(F)(F)F)c1F
Aliases
BDBM528084 (preferred) US11180484, Example 6 (source_name) BDBM528084 (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:BDBM528084 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM528084 Open - 10.7270/Q2MG7SP5; 10.7270/Q2R215K6 PMID: 32066009
PubChem CID139301871 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccnc(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2C(F)(F)F)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022743/BDB022743.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022743/BDB022743.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022743/BDB022743.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022743/BDB022743.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022743/BDB022743.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM528084 IC50 >4000 nM Low DOI: 10.7270/Q2R215K6
PMID: 32066009 		1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM528084 IC50 >4000 nM Low DOI: 10.7270/Q2MG7SP5 1