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US10875851, Example 35

E3L020271
Internal ID: BDB020271
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020271/BDB020271.sdf
Basic Properties
Compound ID
E3L020271
Internal ID
BDB020271
Molecular formula
C34H49N5O5S
Molecular weight
639.863000
Exact mass
639.345441
XLogP
4.8047
TPSA
126.2300
HBA / HBD
8 / 3
Rotatable bonds
11
Heavy atoms / rings
45 / 5
Activity summary
IC50 unknown 24.00000000 nM
1 activity record(s) imported
InChIKey
DIJMUIVXPUZBPH-WDYNHAJCSA-N
SMILES
COc1cc(CN)ccc1OC(=O)N1CCN(C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)[C@H](C(=O)NCc2cccs2)C1
Aliases
BDBM476379 (preferred) US10875851, Example 35 (source_name) BDBM476379 (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:BDBM476379 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476379 Open - 10.7270/Q2JD50W8
PubChem CID146263666 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CN)ccc1OC(=O)N1CCN(C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)[C@H](C(=O)NCc2cccs2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020271/BDB020271.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020271/BDB020271.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020271/BDB020271.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020271/BDB020271.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020271/BDB020271.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476379 IC50 24 nM High DOI: 10.7270/Q2JD50W8 1