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BDBM36904

E3L001961
Internal ID: BDB001961
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB001961/BDB001961.sdf
Basic Properties
Compound ID
E3L001961
Internal ID
BDB001961
Molecular formula
C24H25NO6
Molecular weight
423.465000
Exact mass
423.168188
XLogP
2.8343
TPSA
82.1400
HBA / HBD
6 / 0
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
ZLWUGVSKADTVOZ-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)C2C(=O)C(=O)N(CC3CCCO3)C2c2cccc(OC)c2)cc1
Aliases
BDBM36904 (preferred) (4Z)-4-[hydroxy-(4-methoxyphenyl)methylene]-5-(3-methoxyphenyl)-1-(tetrahydrofurfuryl)pyrrolidine-2,3-quinone (source_name) BDBM36904 (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:BDBM36904 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM36904 Open - 10.7270/Q2HD7T4S
PubChem CID91896262 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)C2C(=O)C(=O)N(CC3CCCO3)C2c2cccc(OC)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001961/BDB001961.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001961/BDB001961.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001961/BDB001961.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001961/BDB001961.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001961/BDB001961.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM36904 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1