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BDBM44297

E3L002341
Internal ID: BDB002341
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002341/BDB002341.sdf
Basic Properties
Compound ID
E3L002341
Internal ID
BDB002341
Molecular formula
C24H35N5O4
Molecular weight
457.575000
Exact mass
457.268905
XLogP
0.5294
TPSA
133.6300
HBA / HBD
5 / 4
Rotatable bonds
9
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 850.00000000 nM
2 activity record(s) imported
InChIKey
RTGVNCIYZFWLTP-RZTOKTMZSA-N
SMILES
CN[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)NC1CCCc2ccccc21
Aliases
BDBM44297 (preferred) (2S)-1-[(2S)-5-amino-5-keto-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-tetralin-1-yl-pyrrolidine-2-carboxamide;formic acid (source_name) BDBM44297 (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:BDBM44297 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44297 Open - 10.7270/Q2FN14KV; 10.7270/Q29W0CWK
PubChem CID44182166 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](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)NC1CCCc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002341/BDB002341.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002341/BDB002341.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002341/BDB002341.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002341/BDB002341.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002341/BDB002341.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44297 IC50 850 nM Moderate DOI: 10.7270/Q29W0CWK 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44297 IC50 6800 nM Low DOI: 10.7270/Q2FN14KV 1