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US11180484, Example 73

E3L022778
Internal ID: BDB022778
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB022778/BDB022778.sdf
Basic Properties
Compound ID
E3L022778
Internal ID
BDB022778
Molecular formula
C27H25ClN8O3
Molecular weight
545.003000
Exact mass
544.173814
XLogP
2.8469
TPSA
121.7500
HBA / HBD
7 / 1
Rotatable bonds
10
Heavy atoms / rings
39 / 5
Activity summary
IC50 > 4000.00000000 nM
1 activity record(s) imported
InChIKey
NHDCXSLYRRLZMJ-UHFFFAOYSA-N
SMILES
COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(Cl)cccc1-n1cnnn1
Aliases
BDBM528124 (preferred) US11180484, Example 73 (source_name) BDBM528124 (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:BDBM528124 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM528124 Open - 10.7270/Q2MG7SP5
PubChem CID139301885 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(Cl)cccc1-n1cnnn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022778/BDB022778.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022778/BDB022778.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022778/BDB022778.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022778/BDB022778.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022778/BDB022778.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM528124 IC50 >4000 nM Low DOI: 10.7270/Q2MG7SP5 1