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BDBM243106

E3L011945
Internal ID: BDB011945
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011945/BDB011945.sdf
Basic Properties
Compound ID
E3L011945
Internal ID
BDB011945
Molecular formula
C33H32N8O4
Molecular weight
604.671000
Exact mass
604.254652
XLogP
2.7779
TPSA
156.3800
HBA / HBD
8 / 2
Rotatable bonds
9
Heavy atoms / rings
45 / 5
Activity summary
IC50 unknown 38.00000000 nM
2 activity record(s) imported
InChIKey
NWMLCUDSFNQPNC-LVXARBLLSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCOC)c2cc(C#N)ccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O
Aliases
BDBM243106 (preferred) BDBM243106 (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:BDBM243106 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM243106 Open - 10.7270/Q2W097X3
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCOC)c2cc(C#N)ccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011945/BDB011945.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011945/BDB011945.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011945/BDB011945.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011945/BDB011945.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011945/BDB011945.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM243106 IC50 38 nM High DOI: 10.7270/Q2W097X3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM243106 IC50 >54800 nM Low DOI: 10.7270/Q2W097X3 1