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US10125100, Example 12

E3L013263
Internal ID: BDB013263
Activity data available Local docking-ready structure
Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB013263/BDB013263.sdf
Basic Properties
Compound ID
E3L013263
Internal ID
BDB013263
Molecular formula
C42H51N5O11S2
Molecular weight
866.028000
Exact mass
865.302649
XLogP
7.5542
TPSA
201.7400
HBA / HBD
13 / 4
Rotatable bonds
20
Heavy atoms / rings
60 / 5
Activity summary
IC50 unknown 23.00000000 nM
1 activity record(s) imported
InChIKey
IJZIJKCOVKFXSJ-UHFFFAOYSA-N
SMILES
COCCOCCOCCS(=O)(=O)c1ccc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)cc1OC
Aliases
BDBM298390 (preferred) US10125100, Example 12 (source_name) BDBM298390 (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:BDBM298390 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM298390 Open - 10.7270/Q2N018WV
PubChem CID121255379 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCOCCOCCS(=O)(=O)c1ccc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013263/BDB013263.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013263/BDB013263.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013263/BDB013263.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013263/BDB013263.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013263/BDB013263.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM298390 IC50 23 nM High DOI: 10.7270/Q2N018WV 1