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BDBM59346

E3L003045
Internal ID: BDB003045
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003045/BDB003045.sdf
Basic Properties
Compound ID
E3L003045
Internal ID
BDB003045
Molecular formula
C19H23N3O3
Molecular weight
341.411000
Exact mass
341.173942
XLogP
2.8381
TPSA
65.3800
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
NHVLKUAKTVQGNU-UHFFFAOYSA-N
SMILES
COc1cc2c(cc1OC)-c1cc(NC3CCCC3)nc(=O)n1CC2
Aliases
BDBM59346 (preferred) 2-(Cyclopentylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (source_name) BDBM59346 (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:BDBM59346 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59346 Open - 10.7270/Q2HD7T4S
PubChem CID667338 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(cc1OC)-c1cc(NC3CCCC3)nc(=O)n1CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003045/BDB003045.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003045/BDB003045.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003045/BDB003045.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003045/BDB003045.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003045/BDB003045.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59346 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1