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BDBM155979

E3L006851
Internal ID: BDB006851
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB006851/BDB006851.sdf
Basic Properties
Compound ID
E3L006851
Internal ID
BDB006851
Molecular formula
C16H23N3O3S
Molecular weight
337.445000
Exact mass
337.146013
XLogP
0.2729
TPSA
69.7200
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 4.10000000 nM
3 activity record(s) imported
InChIKey
ZTMPEYVVEBGYEB-GFCCVEGCSA-N
SMILES
C[C@@H]1CN(CC(=O)N2CCc3ccc(S(C)(=O)=O)cc32)CCN1
Aliases
BDBM155979 (preferred) 2-[(3R)-3-methylpiperazin-1-yl]-1-(6-methylsulfonyl-2,3-dihydroindol-1-yl)ethanone (source_name) BDBM155979 (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:BDBM155979 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM155979 Open - 10.7270/Q23T9FXQ; 10.1021/acs.jmedchem.5b00706; 10.7270/Q24X5CTC PMID: 26218264; 35512344
PubChem CID71472075 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(S(C)(=O)=O)cc32)CCN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006851/BDB006851.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006851/BDB006851.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006851/BDB006851.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006851/BDB006851.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006851/BDB006851.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM155979 IC50 4.1 nM Very high DOI: 10.7270/Q24X5CTC
PMID: 35512344 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM155979 IC50 4100 nM Low DOI: 10.1021/acs.jmedchem.5b00706
PMID: 26218264 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM155979 IC50 4100 nM Low DOI: 10.7270/Q23T9FXQ 1