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BDBM156136

E3L006993
Internal ID: BDB006993
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB006993/BDB006993.sdf
Basic Properties
Compound ID
E3L006993
Internal ID
BDB006993
Molecular formula
C28H35N5O3
Molecular weight
489.620000
Exact mass
489.273990
XLogP
2.2215
TPSA
85.8500
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 32.00000000 nM
2 activity record(s) imported
InChIKey
POAFWHYXMAWNRY-DENIHFKCSA-N
SMILES
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(C(=O)c4ccccc4)cc32)[C@@H](CN2CCCC2=O)CN1
Aliases
BDBM156136 (preferred) 1-[[(2R,5R)-1-[2-(6-benzoyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one (source_name) BDBM156136 (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:BDBM156136 medium
; target=E3 ubiquitin-protein ligase XIAP
Q13490 BIRC2;API1;MIHB;RNF48
Baculoviral IAP repeat-containing protein 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM156136 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM156136 Open - 10.7270/Q23T9FXQ
PubChem CID90231937 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(C(=O)c4ccccc4)cc32)[C@@H](CN2CCCC2=O)CN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006993/BDB006993.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006993/BDB006993.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006993/BDB006993.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006993/BDB006993.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006993/BDB006993.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM156136 IC50 32 nM High DOI: 10.7270/Q23T9FXQ 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM156136 IC50 110 nM Moderate DOI: 10.7270/Q23T9FXQ 1