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BDBM237628

E3L011510
Internal ID: BDB011510
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011510/BDB011510.sdf
Basic Properties
Compound ID
E3L011510
Internal ID
BDB011510
Molecular formula
C29H33N3O6
Molecular weight
519.598000
Exact mass
519.236936
XLogP
3.3502
TPSA
106.2000
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 80.00000000 nM
2 activity record(s) imported
InChIKey
GLMYCUJMYACUKQ-XWXLMPLOSA-N
SMILES
CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(C(=O)OC)ccc23)c2ccc(C)cc2O[C@H]1C
Aliases
BDBM237628 (preferred) methyl 5-[[(2S,3S)-2,8-dimethyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate (source_name) BDBM237628 (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:BDBM237628 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM237628 Open - 10.7270/Q2X92968
PubChem CID73054292 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(OC)ccc3cc(C(=O)OC)ccc23)c2ccc(C)cc2O[C@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011510/BDB011510.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011510/BDB011510.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011510/BDB011510.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011510/BDB011510.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011510/BDB011510.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237628 IC50 80 nM High DOI: 10.7270/Q2X92968 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237628 IC50 37650 nM Low DOI: 10.7270/Q2X92968 1