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BDBM50505286

E3L058147
Internal ID: BDB058147
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB058147/BDB058147.sdf
Basic Properties
Compound ID
E3L058147
Internal ID
BDB058147
Molecular formula
C29H34N4O3
Molecular weight
486.616000
Exact mass
486.263091
XLogP
3.5658
TPSA
90.8700
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
36 / 4
Activity summary
Ki unknown 67.00000000 nM
1 activity record(s) imported
InChIKey
DOJSRSYBMNHTER-ZBZWLZTJSA-N
SMILES
C=N[C@@H](CC)C(=O)N[C@H]1/C=C\CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
Aliases
BDBM50505286 (preferred) (3S,6S,7Z,10aS)-N-benzhydryl-6-[[(2S)-2-(methylideneamino)butanoyl]amino]-5-oxo-2,3,6,9,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (source_name) BDBM50505286 (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:BDBM50505286 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50505286 Open - 10.1021/acs.jmedchem.8b01732 PMID: 31188592
PubChem CID49866703 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=N[C@@H](CC)C(=O)N[C@H]1/C=C\CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058147/BDB058147.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058147/BDB058147.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058147/BDB058147.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058147/BDB058147.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058147/BDB058147.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50505286 Ki 67 nM High DOI: 10.1021/acs.jmedchem.8b01732
PMID: 31188592 		1