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BDBM33478

E3L001788
Internal ID: BDB001788
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001788/BDB001788.sdf
Basic Properties
Compound ID
E3L001788
Internal ID
BDB001788
Molecular formula
C12H16F3N5OS
Molecular weight
335.355000
Exact mass
335.102766
XLogP
1.9805
TPSA
83.6000
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
22 / 1
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
PNASGHGYIRUXOX-UHFFFAOYSA-N
SMILES
CC(C)C(C)(C#N)NC(=O)CSc1nnc(C(F)(F)F)n1C
Aliases
BDBM33478 (preferred) N-(1-cyano-1,2-dimethyl-propyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]thio]acetamide (source_name) BDBM33478 (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:BDBM33478 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33478 Open - 10.7270/Q2PV6HQB
PubChem CID9551871 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C(C)(C#N)NC(=O)CSc1nnc(C(F)(F)F)n1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001788/BDB001788.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001788/BDB001788.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001788/BDB001788.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001788/BDB001788.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001788/BDB001788.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33478 IC50 >50000 nM Low DOI: 10.7270/Q2PV6HQB 1