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BDBM50535119

E3L059747
Internal ID: BDB059747
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB059747/BDB059747.sdf
Basic Properties
Compound ID
E3L059747
Internal ID
BDB059747
Molecular formula
C35H43N7O4
Molecular weight
625.774000
Exact mass
625.337653
XLogP
2.6878
TPSA
136.6300
HBA / HBD
7 / 3
Rotatable bonds
12
Heavy atoms / rings
46 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
IYQWBHKIQISZMJ-XPTOATBXSA-N
SMILES
CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)c1ccccc1)CC[C@H]2C(=O)N(Cc1ccccn1)Cc1ccccn1
Aliases
BDBM50535119 (preferred) BDBM50535119 (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:BDBM50535119 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50535119 Open - 10.1016/j.bmcl.2016.08.065 PMID: 27578248
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)c1ccccc1)CC[C@H]2C(=O)N(Cc1ccccn1)Cc1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059747/BDB059747.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059747/BDB059747.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059747/BDB059747.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059747/BDB059747.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059747/BDB059747.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50535119 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2016.08.065
PMID: 27578248 		1