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BDBM32945

E3L001687
Internal ID: BDB001687
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001687/BDB001687.sdf
Basic Properties
Compound ID
E3L001687
Internal ID
BDB001687
Molecular formula
C11H11N3OS
Molecular weight
233.296000
Exact mass
233.062283
XLogP
1.9480
TPSA
39.8200
HBA / HBD
3 / 0
Rotatable bonds
1
Heavy atoms / rings
16 / 2
Activity summary
IC50 unknown 498.00000000 nM
1 activity record(s) imported
InChIKey
GHJUQPDHYJIXSP-UHFFFAOYSA-N
SMILES
Cc1ccc(C(=O)n2ncn(C)c2=S)cc1
Aliases
BDBM32945 (preferred) (4-Methylphenyl)-(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methanone (source_name) BDBM32945 (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:BDBM32945 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32945 Open - 10.7270/Q21G0JQS
PubChem CID2376254 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(=O)n2ncn(C)c2=S)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001687/BDB001687.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001687/BDB001687.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001687/BDB001687.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001687/BDB001687.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001687/BDB001687.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32945 IC50 498 nM Moderate DOI: 10.7270/Q21G0JQS 1