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BDBM44314

E3L002358
Internal ID: BDB002358
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002358/BDB002358.sdf
Basic Properties
Compound ID
E3L002358
Internal ID
BDB002358
Molecular formula
C23H36N4O3
Molecular weight
416.566000
Exact mass
416.278741
XLogP
1.2889
TPSA
113.3200
HBA / HBD
4 / 4
Rotatable bonds
8
Heavy atoms / rings
30 / 2
Activity summary
IC50 unknown 3800.00000000 nM
2 activity record(s) imported
InChIKey
JVKUTJDGZDAHLE-RZTOKTMZSA-N
SMILES
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@H](C(=O)NC1CCc2ccccc2C1)C(C)C
Aliases
BDBM44314 (preferred) (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methyl-N-[(1S)-2-methyl-1-(tetralin-2-ylcarbamoyl)propyl]butyramide;formic acid (source_name) BDBM44314 (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:BDBM44314 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44314 Open - 10.7270/Q2FN14KV; 10.7270/Q29W0CWK
PubChem CID44182216 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@H](C(=O)NC1CCc2ccccc2C1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002358/BDB002358.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002358/BDB002358.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002358/BDB002358.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002358/BDB002358.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002358/BDB002358.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44314 IC50 3800 nM Low DOI: 10.7270/Q29W0CWK 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44314 IC50 4400 nM Low DOI: 10.7270/Q2FN14KV 1