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BDBM59381

E3L003080
Internal ID: BDB003080
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003080/BDB003080.sdf
Basic Properties
Compound ID
E3L003080
Internal ID
BDB003080
Molecular formula
C21H30N2O5
Molecular weight
390.480000
Exact mass
390.215472
XLogP
2.8311
TPSA
78.7900
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
28 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
CFRBMLKPAOBXRN-UHFFFAOYSA-N
SMILES
CCOCCCNC(=O)c1cn(CC(C)C)c(=O)c2cc(OC)c(OC)cc12
Aliases
BDBM59381 (preferred) N-(3-ethoxypropyl)-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide (source_name) BDBM59381 (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:BDBM59381 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59381 Open - 10.7270/Q2HD7T4S
PubChem CID5307982 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOCCCNC(=O)c1cn(CC(C)C)c(=O)c2cc(OC)c(OC)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003080/BDB003080.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003080/BDB003080.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003080/BDB003080.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003080/BDB003080.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003080/BDB003080.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59381 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1