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Tbmt-PK15 (12)

E3L010031
Internal ID: BDB010031
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB010031/BDB010031.sdf
Basic Properties
Compound ID
E3L010031
Internal ID
BDB010031
Molecular formula
C9H15N3S3
Molecular weight
261.441000
Exact mass
261.042810
XLogP
2.4606
TPSA
38.6700
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
15 / 1
Activity summary
Ki unknown 1220.00000000 nM
1 activity record(s) imported
InChIKey
LLRKYJLGNJXILI-UHFFFAOYSA-N
SMILES
CSCc1nc(CSC)nc(CSC)n1
Aliases
BDBM218839 (preferred) Tbmt-PK15 (12) (source_name) BDBM218839 (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:BDBM218839 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM218839 Open - 10.1002/cbic.201600612 PMID: 27982494
PubChem CID124222760 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSCc1nc(CSC)nc(CSC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010031/BDB010031.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010031/BDB010031.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010031/BDB010031.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010031/BDB010031.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010031/BDB010031.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM218839 Ki 1220 nM Low DOI: 10.1002/cbic.201600612
PMID: 27982494 		1