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US10125100, Example 17(b)

E3L013267
Internal ID: BDB013267
Activity data available Local docking-ready structure
Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB013267/BDB013267.sdf
Basic Properties
Compound ID
E3L013267
Internal ID
BDB013267
Molecular formula
C43H51N7O8S
Molecular weight
825.989000
Exact mass
825.351983
XLogP
7.5530
TPSA
181.4800
HBA / HBD
11 / 5
Rotatable bonds
15
Heavy atoms / rings
59 / 6
Activity summary
IC50 unknown 52.00000000 nM
1 activity record(s) imported
InChIKey
HMBIOLBRLKAILX-UHFFFAOYSA-N
SMILES
COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)NCCCN1CCOCC1
Aliases
BDBM298396 (preferred) US10125100, Example 17(b) (source_name) BDBM298396 (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:BDBM298396 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM298396 Open - 10.7270/Q2N018WV
PubChem CID121255599 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)NCCCN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013267/BDB013267.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013267/BDB013267.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013267/BDB013267.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013267/BDB013267.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013267/BDB013267.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM298396 IC50 52 nM High DOI: 10.7270/Q2N018WV 1