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BDBM59454

E3L003153
Internal ID: BDB003153
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003153/BDB003153.sdf
Basic Properties
Compound ID
E3L003153
Internal ID
BDB003153
Molecular formula
C18H19NO8
Molecular weight
377.349000
Exact mass
377.111067
XLogP
0.3869
TPSA
108.4400
HBA / HBD
9 / 0
Rotatable bonds
4
Heavy atoms / rings
27 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
MVLRFVJPKWICQX-UHFFFAOYSA-N
SMILES
COC(=O)C1=C(C(=O)OC)N2C=CC=CC2(C)C(C(=O)OC)=C1C(=O)OC
Aliases
BDBM59454 (preferred) tetramethyl 9a-methyl-9aH-quinolizine-1,2,3,4-tetracarboxylate (source_name) BDBM59454 (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:BDBM59454 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59454 Open - 10.7270/Q2HD7T4S
PubChem CID11841593 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C1=C(C(=O)OC)N2C=CC=CC2(C)C(C(=O)OC)=C1C(=O)OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003153/BDB003153.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003153/BDB003153.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003153/BDB003153.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003153/BDB003153.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003153/BDB003153.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59454 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1