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Tatb-fxii618 (15)

E3L010030
Internal ID: BDB010030
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB010030/BDB010030.sdf
Basic Properties
Compound ID
E3L010030
Internal ID
BDB010030
Molecular formula
C12H21N3O3S3
Molecular weight
351.519000
Exact mass
351.074505
XLogP
0.4473
TPSA
60.9300
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
21 / 1
Activity summary
Ki unknown 340.00000000 nM
1 activity record(s) imported
InChIKey
SESLACGWCLIGCW-UHFFFAOYSA-N
SMILES
CSCC(=O)N1CN(C(=O)CSC)CN(C(=O)CSC)C1
Aliases
BDBM218838 (preferred) Tatb-fxii618 (15) (source_name) BDBM218838 (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:BDBM218838 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM218838 Open - 10.1002/cbic.201600612 PMID: 27982494
PubChem CID124222759 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSCC(=O)N1CN(C(=O)CSC)CN(C(=O)CSC)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010030/BDB010030.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010030/BDB010030.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010030/BDB010030.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010030/BDB010030.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010030/BDB010030.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM218838 Ki 340 nM Moderate DOI: 10.1002/cbic.201600612
PMID: 27982494 		1