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BDBM155962

E3L006837
Internal ID: BDB006837
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB006837/BDB006837.sdf
Basic Properties
Compound ID
E3L006837
Internal ID
BDB006837
Molecular formula
C18H27N3O
Molecular weight
301.434000
Exact mass
301.215412
XLogP
1.9928
TPSA
35.5800
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 59.00000000 nM
4 activity record(s) imported
InChIKey
RTMLXSAEKOYYRI-CQSZACIVSA-N
SMILES
CC(C)c1ccc2c(c1)N(C(=O)CN1CCN[C@H](C)C1)CC2
Aliases
BDBM155962 (preferred) 2-[(3R)-3-methylpiperazin-1-yl]-1-(6-propan-2-yl-2,3-dihydroindol-1-yl)ethanone (source_name) BDBM155962 (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:BDBM155962 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:BDBM155962 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM155962 Open - 10.7270/Q23T9FXQ; 10.1021/acs.jmedchem.5b00706; 10.7270/Q24X5CTC PMID: 26218264; 35512344
PubChem CID71471953 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccc2c(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/BDB006837/BDB006837.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006837/BDB006837.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006837/BDB006837.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006837/BDB006837.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006837/BDB006837.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM155962 IC50 63000 nM Low DOI: 10.7270/Q23T9FXQ 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM155962 IC50 59000 nM Low DOI: 10.7270/Q23T9FXQ 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM155962 IC50 59 nM High DOI: 10.7270/Q24X5CTC
PMID: 35512344 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM155962 IC50 59000 nM Low DOI: 10.1021/acs.jmedchem.5b00706
PMID: 26218264 		1