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BDBM50441334

E3L056307
Internal ID: BDB056307
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB056307/BDB056307.sdf
Basic Properties
Compound ID
E3L056307
Internal ID
BDB056307
Molecular formula
C34H32N6O4
Molecular weight
588.668000
Exact mass
588.248504
XLogP
3.9414
TPSA
132.4100
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
44 / 6
Activity summary
IC50 unknown 32.00000000 nM
5 activity record(s) imported
InChIKey
CWXNEODDUDWHDU-WKRVVKTRSA-N
SMILES
CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C#N)n(-c3ccccc3C#N)c3ccccc23)c2ccccc2OC12CCOCC2
Aliases
BDBM50441334 (preferred) (2S)-N-[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide (source_name) BDBM50441334 (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:BDBM50441334 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50441334 Open - 10.1021/jm400731m; 10.1021/jm400732v PMID: 24083782; 24093940
PubChem CID72713171 Open -
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]1C(=O)N(Cc2c(C#N)n(-c3ccccc3C#N)c3ccccc23)c2ccccc2OC12CCOCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056307/BDB056307.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056307/BDB056307.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056307/BDB056307.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056307/BDB056307.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056307/BDB056307.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50441334 IC50 32 nM High DOI: 10.1021/jm400732v
PMID: 24093940 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50441334 IC50 3060 nM Low DOI: 10.1021/jm400731m
PMID: 24083782 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50441334 IC50 2860 nM Low DOI: 10.1021/jm400732v
PMID: 24093940 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50441334 IC50 39 nM High DOI: 10.1021/jm400731m
PMID: 24083782 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50441334 EC50 140 nM Moderate DOI: 10.1021/jm400731m
PMID: 24083782 		1