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BDBM50465650

E3L057304
Internal ID: BDB057304
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB057304/BDB057304.sdf
Basic Properties
Compound ID
E3L057304
Internal ID
BDB057304
Molecular formula
C23H33FN4O3
Molecular weight
432.540000
Exact mass
432.253669
XLogP
1.6689
TPSA
90.5400
HBA / HBD
4 / 3
Rotatable bonds
7
Heavy atoms / rings
31 / 3
Activity summary
Kd unknown 122.00000000 nM
1 activity record(s) imported
InChIKey
GQTNTGLNZICNGI-LODLNTTPSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1CCc2c(F)cccc21)C(C)C
Aliases
BDBM50465650 (preferred) (2S)-N-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (source_name) BDBM50465650 (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:BDBM50465650 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50465650 Open - 10.1021/acs.jmedchem.8b00810 PMID: 29940121
PubChem CID145982227 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)NC1CCc2c(F)cccc21)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057304/BDB057304.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057304/BDB057304.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057304/BDB057304.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057304/BDB057304.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057304/BDB057304.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50465650 Kd 122 nM Moderate DOI: 10.1021/acs.jmedchem.8b00810
PMID: 29940121 		1