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BDBM34414

E3L001851
Internal ID: BDB001851
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB001851/BDB001851.sdf
Basic Properties
Compound ID
E3L001851
Internal ID
BDB001851
Molecular formula
C19H13N5S
Molecular weight
343.415000
Exact mass
343.089166
XLogP
4.3764
TPSA
55.9700
HBA / HBD
5 / 0
Rotatable bonds
2
Heavy atoms / rings
25 / 5
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
HIVZYJQJXQGHHV-UHFFFAOYSA-N
SMILES
Cc1cc(-c2nn3c(-c4ccccc4)nnc3s2)c2ccccc2n1
Aliases
BDBM34414 (preferred) 2-Methyl-4-(3-phenyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)quinoline (source_name) BDBM34414 (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:BDBM34414 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM34414 Open - 10.7270/Q2HD7T4S
PubChem CID972436 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2nn3c(-c4ccccc4)nnc3s2)c2ccccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001851/BDB001851.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001851/BDB001851.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001851/BDB001851.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001851/BDB001851.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001851/BDB001851.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM34414 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1