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BDBM44254

E3L002299
Internal ID: BDB002299
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002299/BDB002299.sdf
Basic Properties
Compound ID
E3L002299
Internal ID
BDB002299
Molecular formula
C69H94N10O8
Molecular weight
1191.573000
Exact mass
1190.725610
XLogP
6.3509
TPSA
239.2800
HBA / HBD
10 / 8
Rotatable bonds
28
Heavy atoms / rings
87 / 8
Activity summary
IC50 unknown 2200.00000000 nM
2 activity record(s) imported
InChIKey
IUINTNIAONPYCX-UHFFFAOYSA-N
SMILES
CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NCCCCCNC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1
Aliases
BDBM44254 (preferred) BDBM44254 (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:BDBM44254 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44254 Open - 10.7270/Q2FN14KV; 10.7270/Q29W0CWK
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NCCCCCNC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002299/BDB002299.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002299/BDB002299.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002299/BDB002299.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002299/BDB002299.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002299/BDB002299.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44254 IC50 16800 nM Low DOI: 10.7270/Q2FN14KV 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44254 IC50 2200 nM Low DOI: 10.7270/Q29W0CWK 1