< Back to small molecule database

BDBM59344

E3L003043
Internal ID: BDB003043
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003043/BDB003043.sdf
Basic Properties
Compound ID
E3L003043
Internal ID
BDB003043
Molecular formula
C20H18N2O5
Molecular weight
366.373000
Exact mass
366.121572
XLogP
3.1053
TPSA
87.4700
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
UACANSRXWGZSAC-UHFFFAOYSA-N
SMILES
CCCc1nc2oc3cc(OC)ccc3c(=O)c2c(=O)n1Cc1ccco1
Aliases
BDBM59344 (preferred) 3-(Furan-2-ylmethyl)-8-methoxy-2-propylchromeno[2,3-d]pyrimidine-4,5-dione (source_name) BDBM59344 (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:BDBM59344 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59344 Open - 10.7270/Q2HD7T4S
PubChem CID666783 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1nc2oc3cc(OC)ccc3c(=O)c2c(=O)n1Cc1ccco1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003043/BDB003043.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003043/BDB003043.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003043/BDB003043.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003043/BDB003043.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003043/BDB003043.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59344 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1