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BDBM44351

E3L002395
Internal ID: BDB002395
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002395/BDB002395.sdf
Basic Properties
Compound ID
E3L002395
Internal ID
BDB002395
Molecular formula
C25H41N5O3
Molecular weight
459.635000
Exact mass
459.320940
XLogP
1.5427
TPSA
125.3500
HBA / HBD
5 / 5
Rotatable bonds
12
Heavy atoms / rings
33 / 2
Activity summary
IC50 unknown 1000.00000000 nM
2 activity record(s) imported
InChIKey
ACRWISXTPYKIAR-JISQLEEYSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC1CCCc2ccccc21)C(C)C
Aliases
BDBM44351 (preferred) (2S)-6-amino-2-[[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-N-tetralin-1-yl-hexanamide;formic acid (source_name) BDBM44351 (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:BDBM44351 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44351 Open - 10.7270/Q2FN14KV; 10.7270/Q29W0CWK
PubChem CID44229033 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)N[C@@H](CCCCN)C(=O)NC1CCCc2ccccc21)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002395/BDB002395.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002395/BDB002395.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002395/BDB002395.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002395/BDB002395.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002395/BDB002395.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44351 IC50 1000 nM Moderate DOI: 10.7270/Q29W0CWK 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44351 IC50 5000 nM Low DOI: 10.7270/Q2FN14KV 1