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BDBM238834

E3L011567
Internal ID: BDB011567
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011567/BDB011567.sdf
Basic Properties
Compound ID
E3L011567
Internal ID
BDB011567
Molecular formula
C29H31FN4O3
Molecular weight
502.590000
Exact mass
502.238019
XLogP
3.1736
TPSA
90.5400
HBA / HBD
4 / 3
Rotatable bonds
8
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 190.00000000 nM
2 activity record(s) imported
InChIKey
GQUQVPSQPADHBH-CNVLFFCLSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ccccc2C[C@H]1C(=O)NCc1cc(F)ccc1C)c1ccccc1
Aliases
BDBM238834 (preferred) (2S)-N-[(5-fluoro-2-methylphenyl)methyl]-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-2,3-dihydroindole-2-carboxamide (source_name) BDBM238834 (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:BDBM238834 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM238834 Open - 10.7270/Q2BC3XG3
PubChem CID117871180 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)N1c2ccccc2C[C@H]1C(=O)NCc1cc(F)ccc1C)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011567/BDB011567.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011567/BDB011567.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011567/BDB011567.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011567/BDB011567.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011567/BDB011567.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM238834 IC50 190 nM Moderate DOI: 10.7270/Q2BC3XG3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM238834 IC50 >54800 nM Low DOI: 10.7270/Q2BC3XG3 1