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BDBM50512891

E3L058530
Internal ID: BDB058530
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB058530/BDB058530.sdf
Basic Properties
Compound ID
E3L058530
Internal ID
BDB058530
Molecular formula
C27H40N4O3
Molecular weight
468.642000
Exact mass
468.310041
XLogP
2.8442
TPSA
90.5400
HBA / HBD
4 / 3
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
Kd unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
NJUHOYLCAHNNLJ-IMNFJDCFSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCc2ccccc21)C1CCCCC1
Aliases
BDBM50512891 (preferred) (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (source_name) BDBM50512891 (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:BDBM50512891 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50512891 Open - 10.1021/acs.jmedchem.8b01668 PMID: 30676015
PubChem CID155527521 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)N1CCC[C@H]1C(=O)N[C@H]1CCCc2ccccc21)C1CCCCC1 keep_bindingdb_stereo_or_protonation_variant
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058530/BDB058530.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058530/BDB058530.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058530/BDB058530.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058530/BDB058530.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058530/BDB058530.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50512891 Kd 16 nM High DOI: 10.1021/acs.jmedchem.8b01668
PMID: 30676015 		1