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BDBM243162

E3L011995
Internal ID: BDB011995
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011995/BDB011995.sdf
Basic Properties
Compound ID
E3L011995
Internal ID
BDB011995
Molecular formula
C45H45N5O8
Molecular weight
783.882000
Exact mass
783.326813
XLogP
5.5363
TPSA
155.6100
HBA / HBD
9 / 3
Rotatable bonds
12
Heavy atoms / rings
58 / 7
Activity summary
IC50 unknown 17.00000000 nM
2 activity record(s) imported
InChIKey
GWKUSTCKPNGPPM-ZSQPVGNWSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc2N(Cc2c(OC)ccc3cc(C(=O)OC)ccc23)C1=O
Aliases
BDBM243162 (preferred) BDBM243162 (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:BDBM243162 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM243162 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)CCNC(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc2N(Cc2c(OC)ccc3cc(C(=O)OC)ccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011995/BDB011995.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011995/BDB011995.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011995/BDB011995.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011995/BDB011995.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011995/BDB011995.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM243162 IC50 17 nM High DOI: 10.7270/Q2W097X3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM243162 IC50 46730 nM Low DOI: 10.7270/Q2W097X3 1