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BDBM518274

E3L021662
Internal ID: BDB021662
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB021662/BDB021662.sdf
Basic Properties
Compound ID
E3L021662
Internal ID
BDB021662
Molecular formula
C24H35N5O3
Molecular weight
441.576000
Exact mass
441.273990
XLogP
0.9734
TPSA
102.5700
HBA / HBD
5 / 4
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
Ki < 25000.00000000 nM
2 activity record(s) imported
InChIKey
RYBZPXRGSOWIAP-QFKUQALRSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CCCNC2CCC(C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O
Aliases
BDBM518274 (preferred) (5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1R)-tetralin-1-yl]-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,3]diazocine-8-carboxamide (source_name) BDBM518274 (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:BDBM518274 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518274 Open - 10.7270/Q2S185NQ
PubChem CID90201959 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]1CCCNC2CCC(C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021662/BDB021662.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021662/BDB021662.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021662/BDB021662.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021662/BDB021662.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021662/BDB021662.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM518274 Ki <25000 nM Uncertain DOI: 10.7270/Q2S185NQ 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM518274 Ki 37500 nM Low DOI: 10.7270/Q2S185NQ 1