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BDBM237666

E3L011548
Internal ID: BDB011548
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011548/BDB011548.sdf
Basic Properties
Compound ID
E3L011548
Internal ID
BDB011548
Molecular formula
C33H31N7O4
Molecular weight
589.656000
Exact mass
589.243752
XLogP
3.3364
TPSA
145.3000
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
44 / 6
Activity summary
IC50 unknown 151.00000000 nM
2 activity record(s) imported
InChIKey
VHZOTCUSUQHZSC-URAOTHONSA-N
SMILES
CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2nn(-c3ccccc3C#N)c3ccccc23)c2ccc(C#N)cc2OC12CCOCC2
Aliases
BDBM237666 (preferred) (2S)-N-[(3S)-8-cyano-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide (source_name) BDBM237666 (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:BDBM237666 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM237666 Open - 10.7270/Q2X92968
PubChem CID73056597 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(Cc2nn(-c3ccccc3C#N)c3ccccc23)c2ccc(C#N)cc2OC12CCOCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011548/BDB011548.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011548/BDB011548.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011548/BDB011548.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011548/BDB011548.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011548/BDB011548.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237666 IC50 151 nM Moderate DOI: 10.7270/Q2X92968 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237666 IC50 15200 nM Low DOI: 10.7270/Q2X92968 1