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BDBM50239420

E3L049461
Internal ID: BDB049461
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB049461/BDB049461.sdf
Basic Properties
Compound ID
E3L049461
Internal ID
BDB049461
Molecular formula
C28H35F2N5O2
Molecular weight
511.617000
Exact mass
511.275882
XLogP
2.8595
TPSA
68.7800
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
EC50 unknown 67.00000000 nM
1 activity record(s) imported
InChIKey
ZAODVPPYEXRUJI-XMSQKQJNSA-N
SMILES
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2CCCC2=O)CN1
Aliases
BDBM50239420 (preferred) 1-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one (source_name) BDBM50239420 (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:BDBM50239420 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50239420 Open - 10.1021/acs.jmedchem.6b01877 PMID: 28492317
PubChem CID90232180 Open -
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)c3cnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2CCCC2=O)CN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049461/BDB049461.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049461/BDB049461.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049461/BDB049461.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049461/BDB049461.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049461/BDB049461.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50239420 EC50 67 nM High DOI: 10.1021/acs.jmedchem.6b01877
PMID: 28492317 		1