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BDBM59468

E3L003167
Internal ID: BDB003167
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003167/BDB003167.sdf
Basic Properties
Compound ID
E3L003167
Internal ID
BDB003167
Molecular formula
C28H25N3O6
Molecular weight
499.523000
Exact mass
499.174336
XLogP
4.5510
TPSA
106.1300
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
ZOFSNNLJQCNHOO-UHFFFAOYSA-N
SMILES
Cc1cc(=O)oc2cc(OCc3ccc(C(=O)N4CCN(c5ccc([N+](=O)[O-])cc5)CC4)cc3)ccc12
Aliases
BDBM59468 (preferred) 4-Methyl-7-[[4-[[4-(4-nitrophenyl)-1-piperazinyl]-oxomethyl]phenyl]methoxy]-1-benzopyran-2-one (source_name) BDBM59468 (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:BDBM59468 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59468 Open - 10.7270/Q2HD7T4S
PubChem CID4875603 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(=O)oc2cc(OCc3ccc(C(=O)N4CCN(c5ccc([N+](=O)[O-])cc5)CC4)cc3)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003167/BDB003167.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003167/BDB003167.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003167/BDB003167.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003167/BDB003167.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003167/BDB003167.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59468 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1