< Back to small molecule database

BDBM228598

E3L011119
Internal ID: BDB011119
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011119/BDB011119.sdf
Basic Properties
Compound ID
E3L011119
Internal ID
BDB011119
Molecular formula
C18H29N5O4S
Molecular weight
411.528000
Exact mass
411.194025
XLogP
-0.3628
TPSA
120.5000
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
28 / 2
Activity summary
IC50 unknown 1.23600000 nM
2 activity record(s) imported
InChIKey
AQPFZOROSFELID-QEJZJMRPSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@H]1CNS(C)(=O)=O)C(C)C
Aliases
BDBM228598 (preferred) (2S)-N-[(2S)-1-[(2S)-2-(methanesulfonamidomethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (source_name) BDBM228598 (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:BDBM228598 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM228598 Open - 10.7270/Q2FJ2FNT
PubChem CID73777107 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@H]1CNS(C)(=O)=O)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011119/BDB011119.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011119/BDB011119.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011119/BDB011119.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011119/BDB011119.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011119/BDB011119.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM228598 IC50 1.236 nM Very high DOI: 10.7270/Q2FJ2FNT 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM228598 IC50 >55 nM Uncertain DOI: 10.7270/Q2FJ2FNT 1