< Back to small molecule database

US10300074, Compd 20

E3L017392
Internal ID: BDB017392
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB017392/BDB017392.sdf
Basic Properties
Compound ID
E3L017392
Internal ID
BDB017392
Molecular formula
C26H37N5O4
Molecular weight
483.613000
Exact mass
483.284555
XLogP
1.2323
TPSA
110.8500
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
35 / 4
Activity summary
Ki < 25000.00000000 nM
4 activity record(s) imported
InChIKey
GQKHBNWZSAKNGT-MXZRMRQCSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CCCN(C(C)=O)C2CCC(C(=O)NC3CCCc4ccccc43)N2C1=O
Aliases
BDBM391825 (preferred) US10300074, Compd 20 (source_name) BDBM391825 (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:BDBM391825 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM391825 Open - 10.7270/Q25B04VG
PubChem CID130223019 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]1CCCN(C(C)=O)C2CCC(C(=O)NC3CCCc4ccccc43)N2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017392/BDB017392.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017392/BDB017392.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017392/BDB017392.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017392/BDB017392.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017392/BDB017392.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM391825 Ki <25000 nM Uncertain DOI: 10.7270/Q25B04VG 2 source records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM391825 Ki >50000 nM Low DOI: 10.7270/Q25B04VG 2 source records