< Back to small molecule database

BDBM59385

E3L003084
Internal ID: BDB003084
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003084/BDB003084.sdf
Basic Properties
Compound ID
E3L003084
Internal ID
BDB003084
Molecular formula
C19H22N2O5
Molecular weight
358.394000
Exact mass
358.152872
XLogP
2.8340
TPSA
89.8000
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
DPLBSTZPFDGATN-UHFFFAOYSA-N
SMILES
CC(C)CC(NC(=O)c1ccco1)C(=O)Nc1ccc2c(c1)OCCO2
Aliases
BDBM59385 (preferred) N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-methyl-1-oxopentan-2-yl]furan-2-carboxamide (source_name) BDBM59385 (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:BDBM59385 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59385 Open - 10.7270/Q2HD7T4S
PubChem CID2956101 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC(NC(=O)c1ccco1)C(=O)Nc1ccc2c(c1)OCCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003084/BDB003084.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003084/BDB003084.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003084/BDB003084.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003084/BDB003084.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003084/BDB003084.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59385 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1