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BDBM45399

E3L002530
Internal ID: BDB002530
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002530/BDB002530.sdf
Basic Properties
Compound ID
E3L002530
Internal ID
BDB002530
Molecular formula
C14H13N3O2S
Molecular weight
287.344000
Exact mass
287.072848
XLogP
3.4619
TPSA
68.0200
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
OBFFXAQNXSRJES-UHFFFAOYSA-N
SMILES
Cc1ccc2c(C)c(C(=O)Nc3nnc(C)s3)oc2c1
Aliases
BDBM45399 (preferred) 3,6-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-benzofuran-2-carboxamide (source_name) BDBM45399 (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:BDBM45399 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45399 Open - 10.7270/Q21G0JQS
PubChem CID2219584 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2c(C)c(C(=O)Nc3nnc(C)s3)oc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002530/BDB002530.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002530/BDB002530.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002530/BDB002530.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002530/BDB002530.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002530/BDB002530.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45399 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1