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BDBM32934

E3L001685
Internal ID: BDB001685
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001685/BDB001685.sdf
Basic Properties
Compound ID
E3L001685
Internal ID
BDB001685
Molecular formula
C13H8N2O4S
Molecular weight
288.284000
Exact mass
288.020478
XLogP
2.8703
TPSA
73.5900
HBA / HBD
6 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 4
Activity summary
IC50 unknown 455.00000000 nM
1 activity record(s) imported
InChIKey
GLLWHIMOHBWLKF-UHFFFAOYSA-N
SMILES
O=C(Nc1nc2cc3c(cc2s1)OCO3)c1ccco1
Aliases
BDBM32934 (preferred) N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)furan-2-carboxamide (source_name) BDBM32934 (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:BDBM32934 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32934 Open - 10.7270/Q21G0JQS
PubChem CID7202802 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1nc2cc3c(cc2s1)OCO3)c1ccco1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001685/BDB001685.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001685/BDB001685.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001685/BDB001685.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001685/BDB001685.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001685/BDB001685.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32934 IC50 455 nM Moderate DOI: 10.7270/Q21G0JQS 1