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US10875851, Example 22

E3L020258
Internal ID: BDB020258
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020258/BDB020258.sdf
Basic Properties
Compound ID
E3L020258
Internal ID
BDB020258
Molecular formula
C35H47N5O5S
Molecular weight
649.858000
Exact mass
649.329791
XLogP
5.4121
TPSA
124.0000
HBA / HBD
8 / 2
Rotatable bonds
11
Heavy atoms / rings
46 / 5
Activity summary
IC50 unknown 13.00000000 nM
1 activity record(s) imported
InChIKey
FKBXTOWHHZJKMT-IHLOFXLRSA-N
SMILES
COc1cc(CC#N)ccc1OC(=O)N1CCN(C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)[C@H](C(=O)NCc2cccs2)C1
Aliases
BDBM476366 (preferred) US10875851, Example 22 (source_name) BDBM476366 (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:BDBM476366 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476366 Open - 10.7270/Q2JD50W8
PubChem CID146263763 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CC#N)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/BDB020258/BDB020258.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020258/BDB020258.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020258/BDB020258.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020258/BDB020258.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020258/BDB020258.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476366 IC50 13 nM High DOI: 10.7270/Q2JD50W8 1