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BDBM45507

E3L002638
Internal ID: BDB002638
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002638/BDB002638.sdf
Basic Properties
Compound ID
E3L002638
Internal ID
BDB002638
Molecular formula
C22H24FN3O2S
Molecular weight
413.518000
Exact mass
413.157326
XLogP
4.6715
TPSA
48.7200
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
RXOZQHFEQXFBKO-UHFFFAOYSA-N
SMILES
Cc1sc(NC(=O)c2ccco2)c(CN2CCN(c3ccc(F)cc3)CC2)c1C
Aliases
BDBM45507 (preferred) N-(3-((4-(4-fluorophenyl)piperazin-1-yl)methyl)-4,5-dimethylthiophen-2-yl)furan-2-carboxamide (source_name) BDBM45507 (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:BDBM45507 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45507 Open - 10.7270/Q21G0JQS
PubChem CID1523541 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1sc(NC(=O)c2ccco2)c(CN2CCN(c3ccc(F)cc3)CC2)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002638/BDB002638.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002638/BDB002638.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002638/BDB002638.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002638/BDB002638.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002638/BDB002638.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45507 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1