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BDBM32669

E3L001607
Internal ID: BDB001607
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001607/BDB001607.sdf
Basic Properties
Compound ID
E3L001607
Internal ID
BDB001607
Molecular formula
C16H15N3O4S
Molecular weight
345.380000
Exact mass
345.078327
XLogP
2.9657
TPSA
79.3800
HBA / HBD
7 / 0
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 769.00000000 nM
2 activity record(s) imported
InChIKey
UJHCYBGLPMMJDH-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)n2nc(-c3ccco3)nc2SC)cc1OC
Aliases
BDBM32669 (preferred) (3,4-Dimethoxyphenyl)-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone (source_name) BDBM32669 (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:BDBM32669 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32669 Open - 10.7270/Q2PV6HQB; 10.7270/Q21G0JQS
PubChem CID976363 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)n2nc(-c3ccco3)nc2SC)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001607/BDB001607.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001607/BDB001607.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001607/BDB001607.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001607/BDB001607.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001607/BDB001607.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32669 IC50 769 nM Moderate DOI: 10.7270/Q2PV6HQB 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32669 IC50 769 nM Moderate DOI: 10.7270/Q21G0JQS 1