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BDBM45601

E3L002731
Internal ID: BDB002731
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002731/BDB002731.sdf
Basic Properties
Compound ID
E3L002731
Internal ID
BDB002731
Molecular formula
C25H24N4O2S2
Molecular weight
476.627000
Exact mass
476.134068
XLogP
6.3792
TPSA
76.1400
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
RZRJNQVOICXSBN-UHFFFAOYSA-N
SMILES
COc1ccc(Nc2nnc(SC(C(=O)Nc3cc(C)ccc3C)c3ccccc3)s2)cc1
Aliases
BDBM45601 (preferred) N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide (source_name) BDBM45601 (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:BDBM45601 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45601 Open - 10.7270/Q21G0JQS
PubChem CID4172178 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Nc2nnc(SC(C(=O)Nc3cc(C)ccc3C)c3ccccc3)s2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002731/BDB002731.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002731/BDB002731.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002731/BDB002731.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002731/BDB002731.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002731/BDB002731.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45601 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1