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US11312723, Example 72

E3L025406
Internal ID: BDB025406
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB025406/BDB025406.sdf
Basic Properties
Compound ID
E3L025406
Internal ID
BDB025406
Molecular formula
C16H18ClN5O
Molecular weight
331.807000
Exact mass
331.119988
XLogP
2.0040
TPSA
84.9700
HBA / HBD
5 / 3
Rotatable bonds
1
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 70.00000000 nM
1 activity record(s) imported
InChIKey
PXBXVTVZSHSDHR-JTQLQIEISA-N
SMILES
Nc1nn(C(=O)[C@H]2CCNc3c(Cl)cccc32)c2c1CCNC2
Aliases
BDBM551912 (preferred) US11312723, Example 72 (source_name) BDBM551912 (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:BDBM551912 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM551912 Open - 10.7270/Q2XK8JRC
PubChem CID164607538 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nn(C(=O)[C@H]2CCNc3c(Cl)cccc32)c2c1CCNC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025406/BDB025406.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025406/BDB025406.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025406/BDB025406.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025406/BDB025406.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025406/BDB025406.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM551912 IC50 70 nM High DOI: 10.7270/Q2XK8JRC 1