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BDBM32722

E3L001622
Internal ID: BDB001622
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001622/BDB001622.sdf
Basic Properties
Compound ID
E3L001622
Internal ID
BDB001622
Molecular formula
C14H10ClN3O2S
Molecular weight
319.773000
Exact mass
319.018225
XLogP
3.6019
TPSA
60.9200
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 3957.00000000 nM
2 activity record(s) imported
InChIKey
JBCIQOTXWVGRSP-UHFFFAOYSA-N
SMILES
CSc1nc(-c2ccco2)nn1C(=O)c1ccc(Cl)cc1
Aliases
BDBM32722 (preferred) (4-Chlorophenyl)-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone (source_name) BDBM32722 (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:BDBM32722 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32722 Open - 10.7270/Q2PV6HQB; 10.7270/Q21G0JQS
PubChem CID3586641 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSc1nc(-c2ccco2)nn1C(=O)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001622/BDB001622.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001622/BDB001622.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001622/BDB001622.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001622/BDB001622.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001622/BDB001622.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32722 IC50 3957 nM Low DOI: 10.7270/Q21G0JQS 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32722 IC50 3957 nM Low DOI: 10.7270/Q2PV6HQB 1