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BDBM44298

E3L002342
Internal ID: BDB002342
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002342/BDB002342.sdf
Basic Properties
Compound ID
E3L002342
Internal ID
BDB002342
Molecular formula
C21H36N9O5+
Molecular weight
494.577000
Exact mass
494.283392
XLogP
-0.8692
TPSA
202.0800
HBA / HBD
7 / 8
Rotatable bonds
14
Heavy atoms / rings
35 / 1
Activity summary
IC50 unknown 2700.00000000 nM
2 activity record(s) imported
InChIKey
QRHKKPLSMKZWQR-XIRDDKMYSA-O
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N[N+](=O)O)C(=O)NNc1ccccc1)C(C)C
Aliases
BDBM44298 (preferred) BDBM44298 (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:BDBM44298 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44298 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](CCCN=C(N)N[N+](=O)O)C(=O)NNc1ccccc1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002342/BDB002342.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002342/BDB002342.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002342/BDB002342.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002342/BDB002342.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002342/BDB002342.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44298 IC50 2700 nM Low DOI: 10.7270/Q2FN14KV 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44298 IC50 22600 nM Low DOI: 10.7270/Q29W0CWK 1