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BDBM238840

E3L011573
Internal ID: BDB011573
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011573/BDB011573.sdf
Basic Properties
Compound ID
E3L011573
Internal ID
BDB011573
Molecular formula
C24H28F2N4O3
Molecular weight
458.509000
Exact mass
458.212947
XLogP
2.6099
TPSA
90.5400
HBA / HBD
4 / 3
Rotatable bonds
7
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 53.00000000 nM
2 activity record(s) imported
InChIKey
MIGUACSHWHEKTK-GKCIPKSASA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ccccc2C[C@H]1C(=O)Nc1c(F)cccc1F)C(C)C
Aliases
BDBM238840 (preferred) (S)-1-[(S)-3-methyl-2-((S)-2-methylamino-propionylamino)-butyryl]-2,3-dihydro-1H-indole-2-carboxylic acid (2,6-difluoro-phenyl)-amide (source_name) BDBM238840 (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:BDBM238840 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM238840 Open - 10.7270/Q2BC3XG3
PubChem CID117887617 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)Nc1c(F)cccc1F)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011573/BDB011573.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011573/BDB011573.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011573/BDB011573.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011573/BDB011573.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011573/BDB011573.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM238840 IC50 53 nM High DOI: 10.7270/Q2BC3XG3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM238840 IC50 >54800 nM Low DOI: 10.7270/Q2BC3XG3 1