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BDBM238832

E3L011565
Internal ID: BDB011565
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011565/BDB011565.sdf
Basic Properties
Compound ID
E3L011565
Internal ID
BDB011565
Molecular formula
C26H33FN4O3
Molecular weight
468.573000
Exact mass
468.253669
XLogP
2.4569
TPSA
90.5400
HBA / HBD
4 / 3
Rotatable bonds
8
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 884.00000000 nM
2 activity record(s) imported
InChIKey
BUAAXJYLVOUDGL-RTFZILSDSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ccccc2C[C@H]1C(=O)NCc1cc(F)ccc1C)C(C)C
Aliases
BDBM238832 (preferred) (2S)-N-[(5-fluoro-2-methylphenyl)methyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydroindole-2-carboxamide (source_name) BDBM238832 (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:BDBM238832 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM238832 Open - 10.7270/Q2BC3XG3
PubChem CID117872371 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)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011565/BDB011565.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011565/BDB011565.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011565/BDB011565.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011565/BDB011565.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011565/BDB011565.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM238832 IC50 884 nM Moderate DOI: 10.7270/Q2BC3XG3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM238832 IC50 >54800 nM Low DOI: 10.7270/Q2BC3XG3 1