< Back to small molecule database

US10875851, Example 43

E3L020279
Internal ID: BDB020279
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020279/BDB020279.sdf
Basic Properties
Compound ID
E3L020279
Internal ID
BDB020279
Molecular formula
C35H47N5O5S
Molecular weight
649.858000
Exact mass
649.329791
XLogP
4.6233
TPSA
120.0800
HBA / HBD
7 / 3
Rotatable bonds
9
Heavy atoms / rings
46 / 6
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
WMIGMVNLLKETKJ-IHLOFXLRSA-N
SMILES
O=C1NCCc2c(OC(=O)N3CCN(C(=O)[C@@H](CC4CCCCC4)NC4CCCCC4)[C@H](C(=O)NCc4cccs4)C3)cccc21
Aliases
BDBM476387 (preferred) US10875851, Example 43 (source_name) BDBM476387 (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:BDBM476387 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476387 Open - 10.7270/Q2JD50W8
PubChem CID146263672 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCCc2c(OC(=O)N3CCN(C(=O)[C@@H](CC4CCCCC4)NC4CCCCC4)[C@H](C(=O)NCc4cccs4)C3)cccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020279/BDB020279.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020279/BDB020279.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020279/BDB020279.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020279/BDB020279.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020279/BDB020279.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476387 IC50 20 nM High DOI: 10.7270/Q2JD50W8 1