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BDBM156153

E3L007008
Internal ID: BDB007008
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB007008/BDB007008.sdf
Basic Properties
Compound ID
E3L007008
Internal ID
BDB007008
Molecular formula
C28H36F3N5O
Molecular weight
515.624000
Exact mass
515.287195
XLogP
3.2809
TPSA
51.7100
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 110.00000000 nM
1 activity record(s) imported
InChIKey
KZFDFKWTHOYHFL-YFXJRYMSSA-N
SMILES
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2CC[C@H](F)C2)CN1
Aliases
BDBM156153 (preferred) BDBM156153 (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:BDBM156153 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM156153 Open - 10.7270/Q23T9FXQ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2CC[C@H](F)C2)CN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007008/BDB007008.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007008/BDB007008.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007008/BDB007008.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007008/BDB007008.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007008/BDB007008.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM156153 IC50 110 nM Moderate DOI: 10.7270/Q23T9FXQ 1