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BDBM59353

E3L003052
Internal ID: BDB003052
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003052/BDB003052.sdf
Basic Properties
Compound ID
E3L003052
Internal ID
BDB003052
Molecular formula
C28H26N4O5
Molecular weight
498.539000
Exact mass
498.190320
XLogP
3.0810
TPSA
86.1300
HBA / HBD
7 / 0
Rotatable bonds
5
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
QQXLGOGGQBXYCG-UHFFFAOYSA-N
SMILES
COc1ccc(-n2nc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c3ccccc3c2=O)cc1
Aliases
BDBM59353 (preferred) 4-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl}-2-(4-methoxyphenyl)phthalazin-1(2H)-one (source_name) BDBM59353 (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:BDBM59353 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59353 Open - 10.7270/Q2HD7T4S
PubChem CID3240784 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-n2nc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c3ccccc3c2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003052/BDB003052.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003052/BDB003052.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003052/BDB003052.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003052/BDB003052.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003052/BDB003052.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59353 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1