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BDBM32786

E3L001639
Internal ID: BDB001639
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001639/BDB001639.sdf
Basic Properties
Compound ID
E3L001639
Internal ID
BDB001639
Molecular formula
C12H12N4O3S
Molecular weight
292.320000
Exact mass
292.063011
XLogP
1.3221
TPSA
96.9700
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
20 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
GGLBDHZEAFGWRL-UHFFFAOYSA-N
SMILES
COC(=O)c1cccc(NC(=O)CSc2nnc[nH]2)c1
Aliases
BDBM32786 (preferred) methyl 3-{[(4H-1,2,4-triazol-3-ylthio)acetyl]amino}benzoate (source_name) BDBM32786 (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:BDBM32786 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32786 Open - 10.7270/Q21G0JQS
PubChem CID2238286 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1cccc(NC(=O)CSc2nnc[nH]2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001639/BDB001639.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001639/BDB001639.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001639/BDB001639.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001639/BDB001639.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001639/BDB001639.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32786 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1