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BDBM156109

E3L006972
Internal ID: BDB006972
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB006972/BDB006972.sdf
Basic Properties
Compound ID
E3L006972
Internal ID
BDB006972
Molecular formula
C28H37N5O3
Molecular weight
491.636000
Exact mass
491.289640
XLogP
1.8177
TPSA
78.0100
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 150.00000000 nM
2 activity record(s) imported
InChIKey
OVTBGVLYQSDVGG-HYBUGGRVSA-N
SMILES
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc32)[C@@H](C(=O)N2CCOCC2)CN1
Aliases
BDBM156109 (preferred) 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone (source_name) BDBM156109 (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:BDBM156109 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM156109 Open - 10.7270/Q23T9FXQ; 10.1021/acs.jmedchem.6b01877 PMID: 28492317
PubChem CID90231985 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(Cc4ccccc4)cc32)[C@@H](C(=O)N2CCOCC2)CN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006972/BDB006972.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006972/BDB006972.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006972/BDB006972.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006972/BDB006972.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006972/BDB006972.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM156109 IC50 150 nM Moderate DOI: 10.1021/acs.jmedchem.6b01877
PMID: 28492317 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM156109 IC50 150 nM Moderate DOI: 10.7270/Q23T9FXQ 1