< Back to small molecule database

US10300074, Compd 15

E3L017388
Internal ID: BDB017388
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB017388/BDB017388.sdf
Basic Properties
Compound ID
E3L017388
Internal ID
BDB017388
Molecular formula
C26H32N4O4
Molecular weight
464.566000
Exact mass
464.242356
XLogP
1.7207
TPSA
99.7700
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
Ki unknown 37500.00000000 nM
4 activity record(s) imported
InChIKey
JTUKOFSAWIHEHS-HNYVQNJRSA-N
SMILES
CN[C@@H](C)C(=O)N[C@@H]1C(=O)N2C(C(=O)NC(c3ccccc3)c3ccccc3)CC[C@@H]2O[C@@H]1C
Aliases
BDBM391820 (preferred) US10300074, Compd 15 (source_name) BDBM391820 (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:BDBM391820 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM391820 Open - 10.7270/Q25B04VG; 10.7270/Q2S185NQ
PubChem CID90201968 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]1C(=O)N2C(C(=O)NC(c3ccccc3)c3ccccc3)CC[C@@H]2O[C@@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017388/BDB017388.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017388/BDB017388.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017388/BDB017388.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017388/BDB017388.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017388/BDB017388.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM391820 Ki 37500 nM Low DOI: 10.7270/Q25B04VG 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM391820 Ki 37500 nM Low DOI: 10.7270/Q2S185NQ 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM391820 Ki >50000 nM Low DOI: 10.7270/Q2S185NQ 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM391820 Ki >50000 nM Low DOI: 10.7270/Q25B04VG 1