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US10875851, Example 83

E3L020318
Internal ID: BDB020318
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020318/BDB020318.sdf
Basic Properties
Compound ID
E3L020318
Internal ID
BDB020318
Molecular formula
C32H41ClN6O7S
Molecular weight
689.235000
Exact mass
688.244596
XLogP
2.3353
TPSA
186.3900
HBA / HBD
9 / 4
Rotatable bonds
13
Heavy atoms / rings
47 / 4
Activity summary
IC50 unknown 28.00000000 nM
1 activity record(s) imported
InChIKey
ZEIKWJRGTXJYRU-FTJBHMTQSA-N
SMILES
COc1cc(CNC(=O)[C@@H]2CN(C(=O)Oc3ccc4ccccc4c3Cl)CCN2C(=O)[C@H](N)CCCCNS(C)(=O)=O)ccc1CN
Aliases
BDBM476427 (preferred) US10875851, Example 83 (source_name) BDBM476427 (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:BDBM476427 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476427 Open - 10.7270/Q2JD50W8
PubChem CID146263823 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CNC(=O)[C@@H]2CN(C(=O)Oc3ccc4ccccc4c3Cl)CCN2C(=O)[C@H](N)CCCCNS(C)(=O)=O)ccc1CN keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020318/BDB020318.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020318/BDB020318.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020318/BDB020318.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020318/BDB020318.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020318/BDB020318.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476427 IC50 28 nM High DOI: 10.7270/Q2JD50W8 1