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BDBM241682

E3L011735
Internal ID: BDB011735
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011735/BDB011735.sdf
Basic Properties
Compound ID
E3L011735
Internal ID
BDB011735
Molecular formula
C27H31N5O3
Molecular weight
473.577000
Exact mass
473.242690
XLogP
2.9335
TPSA
93.7800
HBA / HBD
4 / 3
Rotatable bonds
5
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 1434.00000000 nM
2 activity record(s) imported
InChIKey
ZWOABPMSDSIAAD-AVRDEDQJSA-N
SMILES
CNC(=O)N1C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc2c(C)ccc3ccccc23)c2ccccc21
Aliases
BDBM241682 (preferred) BDBM241682 (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:BDBM241682 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM241682 Open - 10.7270/Q2W097X3
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)N1C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc2c(C)ccc3ccccc23)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011735/BDB011735.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011735/BDB011735.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011735/BDB011735.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011735/BDB011735.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011735/BDB011735.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM241682 IC50 1434 nM Low DOI: 10.7270/Q2W097X3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM241682 IC50 >54800 nM Low DOI: 10.7270/Q2W097X3 1