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BDBM155977

E3L006849
Internal ID: BDB006849
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB006849/BDB006849.sdf
Basic Properties
Compound ID
E3L006849
Internal ID
BDB006849
Molecular formula
C16H20F3N3O2
Molecular weight
343.349000
Exact mass
343.150762
XLogP
1.7680
TPSA
44.8100
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 17000.00000000 nM
2 activity record(s) imported
InChIKey
ZDSLMSHAGZBNOF-LLVKDONJSA-N
SMILES
C[C@@H]1CN(CC(=O)N2CCc3ccc(OC(F)(F)F)cc32)CCN1
Aliases
BDBM155977 (preferred) 2-[(3R)-3-methylpiperazin-1-yl]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone (source_name) BDBM155977 (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:BDBM155977 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:BDBM155977 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM155977 Open - 10.7270/Q23T9FXQ
PubChem CID71472071 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(OC(F)(F)F)cc32)CCN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006849/BDB006849.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006849/BDB006849.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006849/BDB006849.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006849/BDB006849.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006849/BDB006849.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM155977 IC50 42000 nM Low DOI: 10.7270/Q23T9FXQ 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM155977 IC50 17000 nM Low DOI: 10.7270/Q23T9FXQ 1