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BDBM228599

E3L011120
Internal ID: BDB011120
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011120/BDB011120.sdf
Basic Properties
Compound ID
E3L011120
Internal ID
BDB011120
Molecular formula
C23H31N5O4S
Molecular weight
473.599000
Exact mass
473.209675
XLogP
1.0665
TPSA
120.5000
HBA / HBD
6 / 3
Rotatable bonds
9
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 0.82000000 nM
2 activity record(s) imported
InChIKey
YEKKUTCQUXWIQW-QRFRQXIXSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@H]1CNS(=O)(=O)c1ccccc1)C(C)C
Aliases
BDBM228599 (preferred) (2S)-N-[(2S)-1-[(2S)-2-(benzenesulfonamidomethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (source_name) BDBM228599 (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:BDBM228599 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM228599 Open - 10.7270/Q2FJ2FNT
PubChem CID73777109 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(=O)(=O)c1ccccc1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011120/BDB011120.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011120/BDB011120.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011120/BDB011120.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011120/BDB011120.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011120/BDB011120.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM228599 IC50 >55 nM Uncertain DOI: 10.7270/Q2FJ2FNT 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM228599 IC50 0.82 nM Very high DOI: 10.7270/Q2FJ2FNT 1