< Back to small molecule database

US10125100, Example 8

E3L013260
Internal ID: BDB013260
Activity data available Local docking-ready structure
Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB013260/BDB013260.sdf
Basic Properties
Compound ID
E3L013260
Internal ID
BDB013260
Molecular formula
C42H48N6O9S
Molecular weight
812.946000
Exact mass
812.320348
XLogP
8.0224
TPSA
191.3900
HBA / HBD
12 / 4
Rotatable bonds
19
Heavy atoms / rings
58 / 5
Activity summary
IC50 unknown 214.00000000 nM
1 activity record(s) imported
InChIKey
WGFQWNGYIXQPPT-UHFFFAOYSA-N
SMILES
COCCOCCOCCOc1ccc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)cc1C#N
Aliases
BDBM298383 (preferred) US10125100, Example 8 (source_name) BDBM298383 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13490 BIRC2;API1;MIHB;RNF48
Baculoviral IAP repeat-containing protein 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM298383 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM298383 Open - 10.7270/Q2N018WV
PubChem CID121255356 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCOCCOCCOc1ccc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)cc1C#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013260/BDB013260.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013260/BDB013260.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013260/BDB013260.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013260/BDB013260.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013260/BDB013260.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM298383 IC50 214 nM Moderate DOI: 10.7270/Q2N018WV 1