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US11312723, Example 10

E3L025350
Internal ID: BDB025350
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB025350/BDB025350.sdf
Basic Properties
Compound ID
E3L025350
Internal ID
BDB025350
Molecular formula
C23H23N5O
Molecular weight
385.471000
Exact mass
385.190260
XLogP
3.5018
TPSA
79.9400
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
QJMKVOPDZNNLBK-UHFFFAOYSA-N
SMILES
Cc1cc2c(C(=O)n3nc4c(c3N)CCN(Cc3ccccc3)C4)cccc2[nH]1
Aliases
BDBM551852 (preferred) US11312723, Example 10 (source_name) BDBM551852 (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:BDBM551852 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM551852 Open - 10.7270/Q2XK8JRC
PubChem CID149049276 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2c(C(=O)n3nc4c(c3N)CCN(Cc3ccccc3)C4)cccc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025350/BDB025350.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025350/BDB025350.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025350/BDB025350.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025350/BDB025350.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025350/BDB025350.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM551852 IC50 30 nM High DOI: 10.7270/Q2XK8JRC 1