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BDBM50336824

E3L053022
Internal ID: BDB053022
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB053022/BDB053022.sdf
Basic Properties
Compound ID
E3L053022
Internal ID
BDB053022
Molecular formula
C27H42N4O2
Molecular weight
454.659000
Exact mass
454.330777
XLogP
2.8249
TPSA
64.6800
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 280.00000000 nM
1 activity record(s) imported
InChIKey
DLXZVKWMYKRVCU-OXCBMLQPSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CN(CCc3ccccc3)CC[C@H]21)C1CCCCC1
Aliases
BDBM50336824 (preferred) (S)-N-((S)-1-cyclohexyl-2-oxo-2-((3aS,7aR)-5-phenethyloctahydro-1H-pyrrolo[3,2-c]pyridin-1-yl)ethyl)-2-(methylamino)propanamide (source_name) BDBM50336824 (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:BDBM50336824 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50336824 Open - 10.1021/jm101341m PMID: 21241056
PubChem CID53325387 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](C(=O)N1CC[C@H]2CN(CCc3ccccc3)CC[C@H]21)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053022/BDB053022.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053022/BDB053022.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053022/BDB053022.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053022/BDB053022.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053022/BDB053022.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50336824 IC50 280 nM Moderate DOI: 10.1021/jm101341m
PMID: 21241056 		1