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BDBM59405

E3L003104
Internal ID: BDB003104
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003104/BDB003104.sdf
Basic Properties
Compound ID
E3L003104
Internal ID
BDB003104
Molecular formula
C25H21FN4O2S
Molecular weight
460.534000
Exact mass
460.136925
XLogP
5.8830
TPSA
65.9700
HBA / HBD
6 / 0
Rotatable bonds
7
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
JDDOVEYQEXYDNM-UHFFFAOYSA-N
SMILES
COc1ccc(-c2nc(Cn3c(SCc4ccccc4F)nc4ccncc43)c(C)o2)cc1
Aliases
BDBM59405 (preferred) 4-[[2-[(2-Fluorophenyl)methylthio]-3-imidazo[4,5-c]pyridinyl]methyl]-2-(4-methoxyphenyl)-5-methyloxazole (source_name) BDBM59405 (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:BDBM59405 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59405 Open - 10.7270/Q2HD7T4S
PubChem CID9550154 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2nc(Cn3c(SCc4ccccc4F)nc4ccncc43)c(C)o2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003104/BDB003104.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003104/BDB003104.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003104/BDB003104.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003104/BDB003104.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003104/BDB003104.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59405 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1