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BDBM59368

E3L003067
Internal ID: BDB003067
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003067/BDB003067.sdf
Basic Properties
Compound ID
E3L003067
Internal ID
BDB003067
Molecular formula
C22H19ClN6OS
Molecular weight
450.955000
Exact mass
450.102958
XLogP
4.0066
TPSA
67.1500
HBA / HBD
6 / 0
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
CAVIARHZIDKSEG-UHFFFAOYSA-N
SMILES
O=C(c1cc(-n2cnnc2)ccc1Cl)N1CCN(c2nc(-c3ccccc3)cs2)CC1
Aliases
BDBM59368 (preferred) 1-[2-chloro-5-(4H-1,2,4-triazol-4-yl)benzoyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperazine (source_name) BDBM59368 (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:BDBM59368 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59368 Open - 10.7270/Q2HD7T4S
PubChem CID1264009 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cc(-n2cnnc2)ccc1Cl)N1CCN(c2nc(-c3ccccc3)cs2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003067/BDB003067.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003067/BDB003067.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003067/BDB003067.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003067/BDB003067.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003067/BDB003067.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59368 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1