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BDBM156058

E3L006924
Internal ID: BDB006924
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB006924/BDB006924.sdf
Basic Properties
Compound ID
E3L006924
Internal ID
BDB006924
Molecular formula
C29H33N5O3
Molecular weight
499.615000
Exact mass
499.258340
XLogP
1.4626
TPSA
88.9100
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 63.00000000 nM
2 activity record(s) imported
InChIKey
PCNFTUCVOVDHHQ-FQRUVTKNSA-N
SMILES
C[C@@H]1CN(CC(=O)N2CC3(Cc4ccccc4C3)c3ccc(C#N)cc32)[C@@H](C(=O)N2CCOCC2)CN1
Aliases
BDBM156058 (preferred) 1'-[2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]acetyl]spiro[1,3-dihydroindene-2,3'-2H-indole]-6'-carbonitrile (source_name) BDBM156058 (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:BDBM156058 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:BDBM156058 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM156058 Open - 10.7270/Q23T9FXQ
PubChem CID71472469 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(CC(=O)N2CC3(Cc4ccccc4C3)c3ccc(C#N)cc32)[C@@H](C(=O)N2CCOCC2)CN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006924/BDB006924.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006924/BDB006924.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006924/BDB006924.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006924/BDB006924.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006924/BDB006924.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM156058 IC50 150 nM Moderate DOI: 10.7270/Q23T9FXQ 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM156058 IC50 63 nM High DOI: 10.7270/Q23T9FXQ 1