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BDBM50233421

E3L049120
Internal ID: BDB049120
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB049120/BDB049120.sdf
Basic Properties
Compound ID
E3L049120
Internal ID
BDB049120
Molecular formula
C58H83N9O9S
Molecular weight
1082.423000
Exact mass
1081.603446
XLogP
2.9987
TPSA
259.4300
HBA / HBD
12 / 10
Rotatable bonds
23
Heavy atoms / rings
77 / 6
Activity summary
IC50 unknown 1.40000000 nM
1 activity record(s) imported
InChIKey
XIWLVQBKXWLKBR-LSATXCLKSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](c2ccc(CC(NC(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SCC(=O)NC(CO)CO)C(=O)N[C@@H]3CCCc4ccccc43)cc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
Aliases
BDBM50233421 (preferred) BDBM50233421 (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:BDBM50233421 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50233421 Open - 10.1021/acsmedchemlett.7b00148 PMID: 28523094
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)N1C[C@@H](c2ccc(CC(NC(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SCC(=O)NC(CO)CO)C(=O)N[C@@H]3CCCc4ccccc43)cc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049120/BDB049120.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049120/BDB049120.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049120/BDB049120.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049120/BDB049120.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049120/BDB049120.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50233421 IC50 1.4 nM Very high DOI: 10.1021/acsmedchemlett.7b00148
PMID: 28523094 		1