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BDBM50512894

E3L058533
Internal ID: BDB058533
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB058533/BDB058533.sdf
Basic Properties
Compound ID
E3L058533
Internal ID
BDB058533
Molecular formula
C46H60N14O6S2
Molecular weight
969.212000
Exact mass
968.426168
XLogP
1.6466
TPSA
228.5400
HBA / HBD
16 / 4
Rotatable bonds
22
Heavy atoms / rings
68 / 6
Activity summary
Kd unknown 0.30000000 nM
2 activity record(s) imported
InChIKey
CDUYVSXKBIKUNH-XLRVQWQSSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cn1nnnc1Sc1ccccc1)C(C)OCC#CC#CCO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1Cn1nnnc1Sc1ccccc1
Aliases
BDBM50512894 (preferred) BDBM50512894 (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:BDBM50512894 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50512894 Open - 10.1021/acs.jmedchem.8b01668 PMID: 30676015
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)N1CCC[C@H]1Cn1nnnc1Sc1ccccc1)C(C)OCC#CC#CCO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1Cn1nnnc1Sc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058533/BDB058533.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058533/BDB058533.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058533/BDB058533.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058533/BDB058533.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058533/BDB058533.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50512894 Kd 0.3 nM Very high DOI: 10.1021/acs.jmedchem.8b01668
PMID: 30676015 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50512894 Kd 120 nM Moderate DOI: 10.1021/acs.jmedchem.8b01668
PMID: 30676015 		1