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BDBM228601

E3L011122
Internal ID: BDB011122
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011122/BDB011122.sdf
Basic Properties
Compound ID
E3L011122
Internal ID
BDB011122
Molecular formula
C24H31N5O4
Molecular weight
453.543000
Exact mass
453.237604
XLogP
1.8766
TPSA
112.6600
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 1.62200000 nM
2 activity record(s) imported
InChIKey
YETRPNDFXWHVDD-QRFRQXIXSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@H]1CNC(=O)Oc1ccccc1)C(C)C
Aliases
BDBM228601 (preferred) phenyl N-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate (source_name) BDBM228601 (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:BDBM228601 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM228601 Open - 10.7270/Q2FJ2FNT
PubChem CID73777126 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]1CNC(=O)Oc1ccccc1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011122/BDB011122.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011122/BDB011122.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011122/BDB011122.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011122/BDB011122.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011122/BDB011122.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM228601 IC50 >55 nM Uncertain DOI: 10.7270/Q2FJ2FNT 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM228601 IC50 1.622 nM Very high DOI: 10.7270/Q2FJ2FNT 1