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BDBM38580

E3L001969
Internal ID: BDB001969
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB001969/BDB001969.sdf
Basic Properties
Compound ID
E3L001969
Internal ID
BDB001969
Molecular formula
C21H16N6OS2
Molecular weight
432.534000
Exact mass
432.082701
XLogP
3.9096
TPSA
78.4900
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
JAJRLWYJKXCGAY-UHFFFAOYSA-N
SMILES
O=c1c2ccccc2nnn1CSc1nnc(-c2cccs2)n1Cc1ccccc1
Aliases
BDBM38580 (preferred) 3-[[[4-(Phenylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]thio]methyl]-1,2,3-benzotriazin-4-one (source_name) BDBM38580 (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:BDBM38580 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM38580 Open - 10.7270/Q2HD7T4S
PubChem CID2125695 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1c2ccccc2nnn1CSc1nnc(-c2cccs2)n1Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001969/BDB001969.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001969/BDB001969.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001969/BDB001969.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001969/BDB001969.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001969/BDB001969.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM38580 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1