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BDBM59448

E3L003147
Internal ID: BDB003147
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003147/BDB003147.sdf
Basic Properties
Compound ID
E3L003147
Internal ID
BDB003147
Molecular formula
C18H16ClN3O2S
Molecular weight
373.865000
Exact mass
373.065175
XLogP
4.3310
TPSA
64.1100
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
QTYDPJJNZIIMOY-UHFFFAOYSA-N
SMILES
COc1ccc2c(C)cc(SCC(=O)Nc3ccc(Cl)cn3)nc2c1
Aliases
BDBM59448 (preferred) N-(5-chloropyridin-2-yl)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetamide (source_name) BDBM59448 (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:BDBM59448 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59448 Open - 10.7270/Q2HD7T4S
PubChem CID2161124 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(C)cc(SCC(=O)Nc3ccc(Cl)cn3)nc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003147/BDB003147.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003147/BDB003147.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003147/BDB003147.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003147/BDB003147.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003147/BDB003147.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59448 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1