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BDBM238833

E3L011566
Internal ID: BDB011566
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011566/BDB011566.sdf
Basic Properties
Compound ID
E3L011566
Internal ID
BDB011566
Molecular formula
C31H34N4O4
Molecular weight
526.637000
Exact mass
526.258006
XLogP
3.5627
TPSA
107.6100
HBA / HBD
5 / 3
Rotatable bonds
9
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 1484.00000000 nM
2 activity record(s) imported
InChIKey
MQXBWRKEJIVKQK-RZDWPUGNSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ccccc2C[C@H]1C(=O)Nc1ccccc1C(=O)c1ccccc1)C(C)C
Aliases
BDBM238833 (preferred) (2S)-N-(2-benzoylphenyl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydroindole-2-carboxamide (source_name) BDBM238833 (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:BDBM238833 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM238833 Open - 10.7270/Q2BC3XG3
PubChem CID117886634 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)Nc1ccccc1C(=O)c1ccccc1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011566/BDB011566.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011566/BDB011566.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011566/BDB011566.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011566/BDB011566.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011566/BDB011566.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM238833 IC50 1484 nM Low DOI: 10.7270/Q2BC3XG3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM238833 IC50 >54800 nM Low DOI: 10.7270/Q2BC3XG3 1