< Back to small molecule database

BDBM155950

E3L006828
Internal ID: BDB006828
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB006828/BDB006828.sdf
Basic Properties
Compound ID
E3L006828
Internal ID
BDB006828
Molecular formula
C15H20BrN3O
Molecular weight
338.249000
Exact mass
337.078974
XLogP
1.6319
TPSA
35.5800
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 9.80000000 nM
4 activity record(s) imported
InChIKey
NRALMRJMHWZEOC-LLVKDONJSA-N
SMILES
C[C@@H]1CN(CC(=O)N2CCc3ccc(Br)cc32)CCN1
Aliases
BDBM155950 (preferred) 1-(6-bromo-2,3-dihydroindol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone (source_name) BDBM155950 (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:BDBM155950 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:BDBM155950 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM155950 Open - 10.7270/Q23T9FXQ; 10.1021/acs.jmedchem.5b00706; 10.7270/Q24X5CTC PMID: 26218264; 35512344
PubChem CID71471883 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(CC(=O)N2CCc3ccc(Br)cc32)CCN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006828/BDB006828.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006828/BDB006828.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006828/BDB006828.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006828/BDB006828.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006828/BDB006828.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM155950 IC50 40000 nM Low DOI: 10.7270/Q23T9FXQ 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM155950 IC50 9800 nM Low DOI: 10.1021/acs.jmedchem.5b00706
PMID: 26218264 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM155950 IC50 8800 nM Low DOI: 10.7270/Q23T9FXQ 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM155950 IC50 9.8 nM Very high DOI: 10.7270/Q24X5CTC
PMID: 35512344 		1