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US11312723, Example 157

E3L025479
Internal ID: BDB025479
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB025479/BDB025479.sdf
Basic Properties
Compound ID
E3L025479
Internal ID
BDB025479
Molecular formula
C21H21FN6O3S
Molecular weight
456.503000
Exact mass
456.137988
XLogP
1.9860
TPSA
123.2100
HBA / HBD
7 / 2
Rotatable bonds
3
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 700.00000000 nM
1 activity record(s) imported
InChIKey
KDAUBPGNLIBCAR-UHFFFAOYSA-N
SMILES
Nc1c2c(nn1C(=O)C1CCNc3ccc(F)cc31)CN(S(=O)(=O)c1cccnc1)CC2
Aliases
BDBM551986 (preferred) US11312723, Example 157 (source_name) BDBM551986 (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:BDBM551986 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM551986 Open - 10.7270/Q2XK8JRC
PubChem CID155316144 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1c2c(nn1C(=O)C1CCNc3ccc(F)cc31)CN(S(=O)(=O)c1cccnc1)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025479/BDB025479.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025479/BDB025479.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025479/BDB025479.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025479/BDB025479.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025479/BDB025479.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM551986 IC50 700 nM Moderate DOI: 10.7270/Q2XK8JRC 1