< Back to small molecule database

BDBM44280

E3L002324
Internal ID: BDB002324
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002324/BDB002324.sdf
Basic Properties
Compound ID
E3L002324
Internal ID
BDB002324
Molecular formula
C23H33N3O4
Molecular weight
415.534000
Exact mass
415.247107
XLogP
2.1331
TPSA
101.7300
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 1200.00000000 nM
2 activity record(s) imported
InChIKey
RDXGRGIEJNKOKO-VDGAXYAQSA-N
SMILES
C[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)C1CCCCC1
Aliases
BDBM44280 (preferred) (2S)-1-[(2S)-2-[[(2S)-2-amino-1-oxopropyl]amino]-2-cyclohexyl-1-oxoethyl]-2-pyrrolidinecarboxylic acid (phenylmethyl) ester;2,2,2-trifluoroacetic acid (source_name) BDBM44280 (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:BDBM44280 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44280 Open - 10.7270/Q2FN14KV; 10.7270/Q29W0CWK
PubChem CID25241686 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002324/BDB002324.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002324/BDB002324.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002324/BDB002324.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002324/BDB002324.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002324/BDB002324.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44280 IC50 17500 nM Low DOI: 10.7270/Q2FN14KV 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44280 IC50 1200 nM Low DOI: 10.7270/Q29W0CWK 1