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US10875851, Example 29

E3L020265
Internal ID: BDB020265
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020265/BDB020265.sdf
Basic Properties
Compound ID
E3L020265
Internal ID
BDB020265
Molecular formula
C35H46N6O4S
Molecular weight
646.858000
Exact mass
646.330125
XLogP
5.5890
TPSA
116.7600
HBA / HBD
8 / 2
Rotatable bonds
9
Heavy atoms / rings
46 / 6
Activity summary
IC50 unknown 3.30000000 nM
1 activity record(s) imported
InChIKey
XQSXYKWKFNRWJE-IHLOFXLRSA-N
SMILES
Cc1ncnc2c(OC(=O)N3CCN(C(=O)[C@@H](CC4CCCCC4)NC4CCCCC4)[C@H](C(=O)NCc4cccs4)C3)cccc12
Aliases
BDBM476373 (preferred) US10875851, Example 29 (source_name) BDBM476373 (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:BDBM476373 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476373 Open - 10.7270/Q2JD50W8
PubChem CID146263708 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncnc2c(OC(=O)N3CCN(C(=O)[C@@H](CC4CCCCC4)NC4CCCCC4)[C@H](C(=O)NCc4cccs4)C3)cccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020265/BDB020265.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020265/BDB020265.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020265/BDB020265.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020265/BDB020265.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020265/BDB020265.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476373 IC50 3.3 nM Very high DOI: 10.7270/Q2JD50W8 1