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BDBM238838

E3L011571
Internal ID: BDB011571
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011571/BDB011571.sdf
Basic Properties
Compound ID
E3L011571
Internal ID
BDB011571
Molecular formula
C28H30N4O4
Molecular weight
486.572000
Exact mass
486.226705
XLogP
3.0570
TPSA
99.7700
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 174.00000000 nM
2 activity record(s) imported
InChIKey
JUXJGXGRLAAUNQ-WYRQLCSISA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ccccc2C[C@H]1C(=O)Nc1ccccc1OC)c1ccccc1
Aliases
BDBM238838 (preferred) (2S)-N-(2-methoxyphenyl)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-2,3-dihydroindole-2-carboxamide (source_name) BDBM238838 (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:BDBM238838 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM238838 Open - 10.7270/Q2BC3XG3
PubChem CID117886657 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)N1c2ccccc2C[C@H]1C(=O)Nc1ccccc1OC)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011571/BDB011571.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011571/BDB011571.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011571/BDB011571.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011571/BDB011571.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011571/BDB011571.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM238838 IC50 >54800 nM Low DOI: 10.7270/Q2BC3XG3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM238838 IC50 174 nM Moderate DOI: 10.7270/Q2BC3XG3 1