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BDBM59388

E3L003087
Internal ID: BDB003087
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003087/BDB003087.sdf
Basic Properties
Compound ID
E3L003087
Internal ID
BDB003087
Molecular formula
C20H26N2O5
Molecular weight
374.437000
Exact mass
374.184172
XLogP
1.9156
TPSA
106.9400
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
AHUNSMBXSCWDLT-UHFFFAOYSA-N
SMILES
CC(C)CC1(C(=O)O)NC(c2ccccc2O)C2C(=O)N(C(C)C)C(=O)C21
Aliases
BDBM59388 (preferred) 1-(2-Hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (source_name) BDBM59388 (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:BDBM59388 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59388 Open - 10.7270/Q2HD7T4S
PubChem CID3280524 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC1(C(=O)O)NC(c2ccccc2O)C2C(=O)N(C(C)C)C(=O)C21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003087/BDB003087.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003087/BDB003087.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003087/BDB003087.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003087/BDB003087.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003087/BDB003087.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59388 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1