< Back to small molecule database

BDBM44302

E3L002346
Internal ID: BDB002346
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002346/BDB002346.sdf
Basic Properties
Compound ID
E3L002346
Internal ID
BDB002346
Molecular formula
C25H41N7O3
Molecular weight
487.649000
Exact mass
487.327088
XLogP
0.4673
TPSA
163.7300
HBA / HBD
5 / 6
Rotatable bonds
12
Heavy atoms / rings
35 / 2
Activity summary
IC50 unknown 1300.00000000 nM
2 activity record(s) imported
InChIKey
HQUHVUNYKXDGJC-WXYFQQAYSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC1CCCc2ccccc21)C(C)C
Aliases
BDBM44302 (preferred) formic acid;(2S)-5-guanidino-2-[[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-N-tetralin-1-yl-valeramide (source_name) BDBM44302 (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:BDBM44302 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44302 Open - 10.7270/Q2FN14KV; 10.7270/Q29W0CWK
PubChem CID44182178 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](CCCN=C(N)N)C(=O)NC1CCCc2ccccc21)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002346/BDB002346.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002346/BDB002346.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002346/BDB002346.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002346/BDB002346.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002346/BDB002346.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44302 IC50 1300 nM Low DOI: 10.7270/Q29W0CWK 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44302 IC50 7200 nM Low DOI: 10.7270/Q2FN14KV 1