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BDBM33697

E3L001803
Internal ID: BDB001803
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001803/BDB001803.sdf
Basic Properties
Compound ID
E3L001803
Internal ID
BDB001803
Molecular formula
C14H16N4O3S
Molecular weight
320.374000
Exact mass
320.094311
XLogP
2.0206
TPSA
96.9700
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
22 / 2
Activity summary
IC50 unknown 965.00000000 nM
1 activity record(s) imported
InChIKey
CSZFJKLNCKEZQL-UHFFFAOYSA-N
SMILES
CCOC(=O)CSc1nnc(NC(=O)c2cccc(C)c2)[nH]1
Aliases
BDBM33697 (preferred) ethyl 2-({3-[(3-methylbenzoyl)amino]-1H-1,2,4-triazol-5-yl}sulfanyl)acetate (source_name) BDBM33697 (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:BDBM33697 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33697 Open - 10.7270/Q21G0JQS
PubChem CID4271676 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)CSc1nnc(NC(=O)c2cccc(C)c2)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001803/BDB001803.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001803/BDB001803.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001803/BDB001803.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001803/BDB001803.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001803/BDB001803.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33697 IC50 965 nM Moderate DOI: 10.7270/Q21G0JQS 1