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BDBM50501945

E3L058069
Internal ID: BDB058069
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB058069/BDB058069.sdf
Basic Properties
Compound ID
E3L058069
Internal ID
BDB058069
Molecular formula
C27H33FN4O6S
Molecular weight
560.648000
Exact mass
560.210484
XLogP
1.1895
TPSA
133.9100
HBA / HBD
7 / 3
Rotatable bonds
10
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 65.00000000 nM
2 activity record(s) imported
InChIKey
ARJRACZDFPWOBL-DPSWKAHMSA-N
SMILES
CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)NC1Cc2ccccc2C1
Aliases
BDBM50501945 (preferred) (2S)-2-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-1-[(2S)-3-(4-fluorosulfonyloxyphenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine (source_name) BDBM50501945 (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:BDBM50501945 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50501945 Open - 10.1021/acs.jmedchem.9b00561 PMID: 31095386
PubChem CID155261305 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](Cc1ccc(OS(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)NC1Cc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058069/BDB058069.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058069/BDB058069.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058069/BDB058069.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058069/BDB058069.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058069/BDB058069.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50501945 IC50 239 nM Moderate DOI: 10.1021/acs.jmedchem.9b00561
PMID: 31095386 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50501945 IC50 65 nM High DOI: 10.1021/acs.jmedchem.9b00561
PMID: 31095386 		1