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BDBM44273

E3L002317
Internal ID: BDB002317
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002317/BDB002317.sdf
Basic Properties
Compound ID
E3L002317
Internal ID
BDB002317
Molecular formula
C25H38N4O3
Molecular weight
442.604000
Exact mass
442.294391
XLogP
2.3100
TPSA
90.5400
HBA / HBD
4 / 3
Rotatable bonds
8
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 380.00000000 nM
2 activity record(s) imported
InChIKey
UZKQKLOUKVAGDI-QTBWBUICSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21
Aliases
BDBM44273 (preferred) formic acid;(2S)-1-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-[(1R)-tetralin-1-yl]pyrrolidine-2-carboxamide (source_name) BDBM44273 (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:BDBM44273 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44273 Open - 10.7270/Q2FN14KV; 10.7270/Q29W0CWK
PubChem CID25241668 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002317/BDB002317.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002317/BDB002317.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002317/BDB002317.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002317/BDB002317.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002317/BDB002317.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44273 IC50 3400 nM Low DOI: 10.7270/Q2FN14KV 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44273 IC50 380 nM Moderate DOI: 10.7270/Q29W0CWK 1