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US10875851, Example 63

E3L020298
Internal ID: BDB020298
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020298/BDB020298.sdf
Basic Properties
Compound ID
E3L020298
Internal ID
BDB020298
Molecular formula
C33H46ClN5O6S2
Molecular weight
708.347000
Exact mass
707.257804
XLogP
4.4706
TPSA
128.3600
HBA / HBD
8 / 2
Rotatable bonds
10
Heavy atoms / rings
47 / 5
Activity summary
IC50 unknown 2.60000000 nM
1 activity record(s) imported
InChIKey
LZOYLRKOQZVNNA-MFMCTBQISA-N
SMILES
CC(C)S(=O)(=O)N1CCC([C@@H](NC2CCCCC2)C(=O)N2CCN(C(=O)Oc3ccccc3Cl)C[C@H]2C(=O)NCc2cccs2)CC1
Aliases
BDBM476407 (preferred) US10875851, Example 63 (source_name) BDBM476407 (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:BDBM476407 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476407 Open - 10.7270/Q2JD50W8
PubChem CID146263702 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)S(=O)(=O)N1CCC([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/BDB020298/BDB020298.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020298/BDB020298.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020298/BDB020298.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020298/BDB020298.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020298/BDB020298.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476407 IC50 2.6 nM Very high DOI: 10.7270/Q2JD50W8 1