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US11180484, Example 1

E3L022740
Internal ID: BDB022740
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB022740/BDB022740.sdf
Basic Properties
Compound ID
E3L022740
Internal ID
BDB022740
Molecular formula
C25H27FN6O3
Molecular weight
478.528000
Exact mass
478.212867
XLogP
3.1037
TPSA
96.0900
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
35 / 4
Activity summary
IC50 > 40000.00000000 nM
1 activity record(s) imported
InChIKey
AYLKBOMDSJTOGZ-UHFFFAOYSA-N
SMILES
COCc1nn(Cc2ccc(Cn3cc(C)cn3)cc2)cc1C(=O)NCc1nccc(OC)c1F
Aliases
BDBM528081 (preferred) US11180484, Example 1 (source_name) BDBM528081 (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:BDBM528081 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM528081 Open - 10.7270/Q2MG7SP5
PubChem CID139301824 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCc1nn(Cc2ccc(Cn3cc(C)cn3)cc2)cc1C(=O)NCc1nccc(OC)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022740/BDB022740.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022740/BDB022740.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022740/BDB022740.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022740/BDB022740.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022740/BDB022740.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM528081 IC50 >40000 nM Low DOI: 10.7270/Q2MG7SP5 1