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BDBM155991

E3L006861
Internal ID: BDB006861
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB006861/BDB006861.sdf
Basic Properties
Compound ID
E3L006861
Internal ID
BDB006861
Molecular formula
C25H33N3O2
Molecular weight
407.558000
Exact mass
407.257277
XLogP
2.5562
TPSA
55.8100
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 67.00000000 nM
2 activity record(s) imported
InChIKey
LSIQHHOTKJVTGR-WIYYLYMNSA-N
SMILES
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ccc(Cc4ccccc4)cc32)[C@@H](CO)CN1
Aliases
BDBM155991 (preferred) 1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(hydroxymethyl)-5-methylpiperazin-1-yl]ethanone (source_name) BDBM155991 (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:BDBM155991 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:BDBM155991 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM155991 Open - 10.7270/Q23T9FXQ
PubChem CID71472168 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ccc(Cc4ccccc4)cc32)[C@@H](CO)CN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006861/BDB006861.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006861/BDB006861.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006861/BDB006861.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006861/BDB006861.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006861/BDB006861.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM155991 IC50 67 nM High DOI: 10.7270/Q23T9FXQ 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM155991 IC50 770 nM Moderate DOI: 10.7270/Q23T9FXQ 1