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US10875851, Example 53

E3L020288
Internal ID: BDB020288
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020288/BDB020288.sdf
Basic Properties
Compound ID
E3L020288
Internal ID
BDB020288
Molecular formula
C32H44ClN5O6S2
Molecular weight
694.320000
Exact mass
693.242154
XLogP
4.0821
TPSA
128.3600
HBA / HBD
8 / 2
Rotatable bonds
10
Heavy atoms / rings
46 / 5
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
YHMWESPPLQHLNK-IZLXSDGUSA-N
SMILES
CS(=O)(=O)N1CCC(C[C@@H](NC2CCCCC2)C(=O)N2CCN(C(=O)Oc3ccccc3Cl)C[C@H]2C(=O)NCc2cccs2)CC1
Aliases
BDBM476397 (preferred) US10875851, Example 53 (source_name) BDBM476397 (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:BDBM476397 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476397 Open - 10.7270/Q2JD50W8
PubChem CID146263784 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)N1CCC(C[C@@H](NC2CCCCC2)C(=O)N2CCN(C(=O)Oc3ccccc3Cl)C[C@H]2C(=O)NCc2cccs2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020288/BDB020288.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020288/BDB020288.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020288/BDB020288.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020288/BDB020288.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020288/BDB020288.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476397 IC50 20 nM High DOI: 10.7270/Q2JD50W8 1