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BDBM155955

E3L006833
Internal ID: BDB006833
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB006833/BDB006833.sdf
Basic Properties
Compound ID
E3L006833
Internal ID
BDB006833
Molecular formula
C16H23N3O
Molecular weight
273.380000
Exact mass
273.184112
XLogP
1.1778
TPSA
35.5800
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 46000.00000000 nM
3 activity record(s) imported
InChIKey
OHNGWVZUUYBPTF-CYBMUJFWSA-N
SMILES
Cc1ccc2c(c1)N(C(=O)CN1CCN[C@H](C)C1)CC2
Aliases
BDBM155955 (preferred) 1-(6-methyl-2,3-dihydroindol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone (source_name) BDBM155955 (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:BDBM155955 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:BDBM155955 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM155955 Open - 10.7270/Q23T9FXQ; 10.1021/acs.jmedchem.5b00706 PMID: 26218264
PubChem CID71471946 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2c(c1)N(C(=O)CN1CCN[C@H](C)C1)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006833/BDB006833.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006833/BDB006833.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006833/BDB006833.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006833/BDB006833.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006833/BDB006833.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM155955 IC50 95000 nM Low DOI: 10.7270/Q23T9FXQ 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM155955 IC50 46000 nM Low DOI: 10.1021/acs.jmedchem.5b00706
PMID: 26218264 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM155955 IC50 51000 nM Low DOI: 10.7270/Q23T9FXQ 1