< Back to small molecule database

BDBM50401486

E3L055131
Internal ID: BDB055131
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB055131/BDB055131.sdf
Basic Properties
Compound ID
E3L055131
Internal ID
BDB055131
Molecular formula
C68H92N10O12
Molecular weight
1241.542000
Exact mass
1240.689618
XLogP
3.6016
TPSA
276.2000
HBA / HBD
14 / 8
Rotatable bonds
33
Heavy atoms / rings
90 / 8
Activity summary
IC50 unknown 16.00000000 nM
2 activity record(s) imported
InChIKey
BIJRXSJGNSNKPL-IYVWSEGVSA-N
SMILES
CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)COCCOCCOCCOCC(=O)NC[C@H]1CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@H]1NC(=O)[C@H](CC)NC)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
Aliases
BDBM50401486 (preferred) BDBM50401486 (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:BDBM50401486 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50401486 Open - 10.1016/j.bmc.2012.09.041 PMID: 23062821
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)COCCOCCOCCOCC(=O)NC[C@H]1CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@H]1NC(=O)[C@H](CC)NC)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055131/BDB055131.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055131/BDB055131.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055131/BDB055131.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055131/BDB055131.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055131/BDB055131.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50401486 IC50 16 nM High DOI: 10.1016/j.bmc.2012.09.041
PMID: 23062821 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50401486 IC50 120 nM Moderate DOI: 10.1016/j.bmc.2012.09.041
PMID: 23062821 		1