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BDBM45625

E3L002755
Internal ID: BDB002755
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002755/BDB002755.sdf
Basic Properties
Compound ID
E3L002755
Internal ID
BDB002755
Molecular formula
C17H14N4OS2
Molecular weight
354.460000
Exact mass
354.060903
XLogP
3.5546
TPSA
55.0900
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
24 / 5
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
NNFIWDIVJBUAPK-UHFFFAOYSA-N
SMILES
Cc1cccc(-n2c(=O)c3c4c(sc3n3c(=S)[nH]nc23)CCC4)c1
Aliases
BDBM45625 (preferred) 1-mercapto-4-(3-methylphenyl)-7,8-dihydro-6H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one (source_name) BDBM45625 (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:BDBM45625 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45625 Open - 10.7270/Q21G0JQS
PubChem CID1306410 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(-n2c(=O)c3c4c(sc3n3c(=S)[nH]nc23)CCC4)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002755/BDB002755.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002755/BDB002755.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002755/BDB002755.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002755/BDB002755.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002755/BDB002755.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45625 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1