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BDBM238829

E3L011562
Internal ID: BDB011562
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011562/BDB011562.sdf
Basic Properties
Compound ID
E3L011562
Internal ID
BDB011562
Molecular formula
C26H32F2N4O3
Molecular weight
486.563000
Exact mass
486.244247
XLogP
3.3450
TPSA
90.5400
HBA / HBD
4 / 3
Rotatable bonds
7
Heavy atoms / rings
35 / 3
Activity summary
IC50 unknown 21.00000000 nM
2 activity record(s) imported
InChIKey
JVKFCLCUILQTAK-GJULWVSJSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ccccc2C(C)(C)[C@H]1C(=O)Nc1c(F)cccc1F)C(C)C
Aliases
BDBM238829 (preferred) (2S)-N-(2,6-difluorophenyl)-3,3-dimethyl-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2H-indole-2-carboxamide (source_name) BDBM238829 (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:BDBM238829 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM238829 Open - 10.7270/Q2BC3XG3
PubChem CID73442923 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)(C)[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/BDB011562/BDB011562.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011562/BDB011562.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011562/BDB011562.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011562/BDB011562.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011562/BDB011562.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM238829 IC50 >54800 nM Low DOI: 10.7270/Q2BC3XG3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM238829 IC50 21 nM High DOI: 10.7270/Q2BC3XG3 1