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BDBM44352

E3L002396
Internal ID: BDB002396
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002396/BDB002396.sdf
Basic Properties
Compound ID
E3L002396
Internal ID
BDB002396
Molecular formula
C25H34N4O3
Molecular weight
438.572000
Exact mass
438.263091
XLogP
2.8934
TPSA
104.5300
HBA / HBD
4 / 3
Rotatable bonds
7
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 43500.00000000 nM
2 activity record(s) imported
InChIKey
VDIBIPHTPTVXHO-FKBYEOEOSA-N
SMILES
CC(C)[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc2ccccc12)C(C)C
Aliases
BDBM44352 (preferred) (2S)-1-[(2S)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]-3-methyl-butanoyl]-N-(1-naphthyl)pyrrolidine-2-carboxamide;formic acid (source_name) BDBM44352 (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:BDBM44352 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44352 Open - 10.7270/Q2FN14KV; 10.7270/Q29W0CWK
PubChem CID44229035 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc2ccccc12)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002396/BDB002396.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002396/BDB002396.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002396/BDB002396.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002396/BDB002396.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002396/BDB002396.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44352 IC50 144600 nM Low DOI: 10.7270/Q29W0CWK 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44352 IC50 43500 nM Low DOI: 10.7270/Q2FN14KV 1