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BDBM59426

E3L003125
Internal ID: BDB003125
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003125/BDB003125.sdf
Basic Properties
Compound ID
E3L003125
Internal ID
BDB003125
Molecular formula
C14H12FN5OS2
Molecular weight
349.416000
Exact mass
349.046730
XLogP
2.5223
TPSA
104.6900
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
23 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
BRLGVXWTAMMWJC-UHFFFAOYSA-N
SMILES
CSc1nc(N)nc(SCC(=O)Nc2cccc(F)c2)c1C#N
Aliases
BDBM59426 (preferred) 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-(3-fluorophenyl)acetamide (source_name) BDBM59426 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P98170 XIAP;API3;BIRC4;IAP3
E3 ubiquitin-protein ligase XIAP		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM59426 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59426 Open - 10.7270/Q2HD7T4S
PubChem CID1611923 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSc1nc(N)nc(SCC(=O)Nc2cccc(F)c2)c1C#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003125/BDB003125.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003125/BDB003125.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003125/BDB003125.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003125/BDB003125.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003125/BDB003125.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59426 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1