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US10875851, Example 126

E3L020360
Internal ID: BDB020360
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020360/BDB020360.sdf
Basic Properties
Compound ID
E3L020360
Internal ID
BDB020360
Molecular formula
C31H50N6O5S2
Molecular weight
650.912000
Exact mass
650.328411
XLogP
2.9766
TPSA
132.4400
HBA / HBD
9 / 3
Rotatable bonds
12
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 21.00000000 nM
1 activity record(s) imported
InChIKey
CRSFQWAILFSKPV-SXOMAYOGSA-N
SMILES
CS(=O)(=O)NCCCC[C@@H](NC1CCCCC1)C(=O)N1CCN(C2=NCC3(CCCCC3)O2)C[C@H]1C(=O)NCc1cccs1
Aliases
BDBM476470 (preferred) US10875851, Example 126 (source_name) BDBM476470 (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:BDBM476470 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476470 Open - 10.7270/Q2JD50W8
PubChem CID146257495 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)NCCCC[C@@H](NC1CCCCC1)C(=O)N1CCN(C2=NCC3(CCCCC3)O2)C[C@H]1C(=O)NCc1cccs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020360/BDB020360.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020360/BDB020360.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020360/BDB020360.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020360/BDB020360.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020360/BDB020360.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476470 IC50 21 nM High DOI: 10.7270/Q2JD50W8 1