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BDBM45488

E3L002619
Internal ID: BDB002619
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002619/BDB002619.sdf
Basic Properties
Compound ID
E3L002619
Internal ID
BDB002619
Molecular formula
C18H16FN3OS
Molecular weight
341.411000
Exact mass
341.099811
XLogP
4.3516
TPSA
54.8800
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
CBZBMUDELIVGRR-UHFFFAOYSA-N
SMILES
O=C(Nc1ncnc2sc3c(c12)CCCCC3)c1ccc(F)cc1
Aliases
BDBM45488 (preferred) 4-Fluoro-N-(6,7,8,9-tetrahydro-5H-10-thia-1,3-diaza-benzo[a]azulen-4-yl)-benzamide (source_name) BDBM45488 (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:BDBM45488 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45488 Open - 10.7270/Q21G0JQS
PubChem CID947221 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ncnc2sc3c(c12)CCCCC3)c1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002619/BDB002619.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002619/BDB002619.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002619/BDB002619.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002619/BDB002619.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002619/BDB002619.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45488 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1