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BDBM156199

E3L007039
Internal ID: BDB007039
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB007039/BDB007039.sdf
Basic Properties
Compound ID
E3L007039
Internal ID
BDB007039
Molecular formula
C28H37F2N5O
Molecular weight
497.634000
Exact mass
497.296617
XLogP
3.1418
TPSA
51.7100
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 91.00000000 nM
1 activity record(s) imported
InChIKey
BFKGYZBBTZEHSH-UEVCKROQSA-N
SMILES
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4F)cc32)[C@@H](CN2CC[C@@H](F)C2)CN1
Aliases
BDBM156199 (preferred) 1-[6-[(2-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone (source_name) BDBM156199 (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:BDBM156199 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM156199 Open - 10.7270/Q23T9FXQ
PubChem CID71471752 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)c3ncc(Cc4ccccc4F)cc32)[C@@H](CN2CC[C@@H](F)C2)CN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007039/BDB007039.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007039/BDB007039.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007039/BDB007039.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007039/BDB007039.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007039/BDB007039.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM156199 IC50 91 nM High DOI: 10.7270/Q23T9FXQ 1