< Back to small molecule database

BDBM156165

E3L007017
Internal ID: BDB007017
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB007017/BDB007017.sdf
Basic Properties
Compound ID
E3L007017
Internal ID
BDB007017
Molecular formula
C26H39F2N5O2
Molecular weight
491.627000
Exact mass
491.307182
XLogP
3.1284
TPSA
68.7800
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 44.00000000 nM
1 activity record(s) imported
InChIKey
FMNIQMREQAGKPU-UYAOXDASSA-N
SMILES
CC(C)CC(F)(F)c1cnc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CCCC1=O)CC2(C)C
Aliases
BDBM156165 (preferred) 1-[[(2R,5R)-1-[2-[6-(1,1-difluoro-3-methylbutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one (source_name) BDBM156165 (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:BDBM156165 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM156165 Open - 10.7270/Q23T9FXQ
PubChem CID90232219 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC(F)(F)c1cnc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CCCC1=O)CC2(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007017/BDB007017.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007017/BDB007017.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007017/BDB007017.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007017/BDB007017.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007017/BDB007017.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM156165 IC50 44 nM High DOI: 10.7270/Q23T9FXQ 1