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BDBM50542269

E3L060008
Internal ID: BDB060008
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB060008/BDB060008.sdf
Basic Properties
Compound ID
E3L060008
Internal ID
BDB060008
Molecular formula
C35H34N6O3
Molecular weight
586.696000
Exact mass
586.269239
XLogP
4.3527
TPSA
123.1800
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
44 / 6
Activity summary
IC50 unknown 39.00000000 nM
2 activity record(s) imported
InChIKey
RHHHIZVXCBEMRY-SZGIACGNSA-N
SMILES
CN[C@@H](C)C(=O)NC1C(=O)N(Cc2c(C#N)n(-c3ccccc3C#N)c3ccccc23)c2ccccc2CC12CCOCC2
Aliases
BDBM50542269 (preferred) (2S)-N-[1-[[2-cyano-1-(2-cyanophenyl)indol-3-yl]methyl]-2-oxospiro[3,5-dihydro-1-benzazepine-4,4'-oxane]-3-yl]-2-(methylamino)propanamide (source_name) BDBM50542269 (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:BDBM50542269 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50542269 Open - 10.1021/acs.jmedchem.9b01451 PMID: 32142281
PubChem CID156009481 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN[C@@H](C)C(=O)NC1C(=O)N(Cc2c(C#N)n(-c3ccccc3C#N)c3ccccc23)c2ccccc2CC12CCOCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060008/BDB060008.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060008/BDB060008.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060008/BDB060008.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060008/BDB060008.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060008/BDB060008.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50542269 IC50 3100 nM Low DOI: 10.1021/acs.jmedchem.9b01451
PMID: 32142281 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50542269 IC50 39 nM High DOI: 10.1021/acs.jmedchem.9b01451
PMID: 32142281 		1