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BDBM44354

E3L002398
Internal ID: BDB002398
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002398/BDB002398.sdf
Basic Properties
Compound ID
E3L002398
Internal ID
BDB002398
Molecular formula
C29H42N6O5
Molecular weight
554.692000
Exact mass
554.321668
XLogP
2.4599
TPSA
149.6900
HBA / HBD
7 / 6
Rotatable bonds
16
Heavy atoms / rings
40 / 2
Activity summary
IC50 unknown 5500.00000000 nM
2 activity record(s) imported
InChIKey
GDWMNHADUXJFLL-TUSQITKMSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NNc1ccccc1)C(C)C
Aliases
BDBM44354 (preferred) BDBM44354 (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:BDBM44354 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44354 Open - 10.7270/Q2FN14KV; 10.7270/Q29W0CWK
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](CCCCNC(=O)OCc1ccccc1)C(=O)NNc1ccccc1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002398/BDB002398.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002398/BDB002398.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002398/BDB002398.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002398/BDB002398.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002398/BDB002398.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44354 IC50 5500 nM Low DOI: 10.7270/Q2FN14KV 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44354 IC50 29000 nM Low DOI: 10.7270/Q29W0CWK 1