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US10125100, Example 41

E3L013286
Internal ID: BDB013286
Activity data available Local docking-ready structure
Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB013286/BDB013286.sdf
Basic Properties
Compound ID
E3L013286
Internal ID
BDB013286
Molecular formula
C43H49N7O8S
Molecular weight
823.973000
Exact mass
823.336333
XLogP
6.4543
TPSA
198.4700
HBA / HBD
11 / 6
Rotatable bonds
14
Heavy atoms / rings
59 / 6
Activity summary
IC50 unknown 31.00000000 nM
1 activity record(s) imported
InChIKey
KPESYVJNOVNDGE-UHFFFAOYSA-N
SMILES
COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NC(=O)CO)c4OC)c4ccccc34)ccn2)ccc1C(=O)NCCN1CC[S+]([O-])CC1
Aliases
BDBM298444 (preferred) US10125100, Example 41 (source_name) BDBM298444 (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:BDBM298444 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM298444 Open - 10.7270/Q2N018WV
PubChem CID121255259 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(NC(=O)CO)c4OC)c4ccccc34)ccn2)ccc1C(=O)NCCN1CC[S+]([O-])CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013286/BDB013286.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013286/BDB013286.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013286/BDB013286.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013286/BDB013286.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013286/BDB013286.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM298444 IC50 31 nM High DOI: 10.7270/Q2N018WV 1