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US10875851, Example 42

E3L020278
Internal ID: BDB020278
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020278/BDB020278.sdf
Basic Properties
Compound ID
E3L020278
Internal ID
BDB020278
Molecular formula
C31H42ClN5O6S2
Molecular weight
680.293000
Exact mass
679.226504
XLogP
3.6920
TPSA
128.3600
HBA / HBD
8 / 2
Rotatable bonds
9
Heavy atoms / rings
45 / 5
Activity summary
IC50 unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
CVSCQEZOLUIIKC-XTEPFMGCSA-N
SMILES
CS(=O)(=O)N1CCC([C@@H](NC2CCCCC2)C(=O)N2CCN(C(=O)Oc3ccccc3Cl)C[C@H]2C(=O)NCc2cccs2)CC1
Aliases
BDBM476386 (preferred) US10875851, Example 42 (source_name) BDBM476386 (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:BDBM476386 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476386 Open - 10.7270/Q2JD50W8
PubChem CID146263833 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=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/BDB020278/BDB020278.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020278/BDB020278.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020278/BDB020278.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020278/BDB020278.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020278/BDB020278.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476386 IC50 6 nM Very high DOI: 10.7270/Q2JD50W8 1