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US10125100, Example 47

E3L013290
Internal ID: BDB013290
Activity data available Local docking-ready structure
Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB013290/BDB013290.sdf
Basic Properties
Compound ID
E3L013290
Internal ID
BDB013290
Molecular formula
C43H53N6O14PS
Molecular weight
940.966000
Exact mass
940.307808
XLogP
6.9818
TPSA
263.4600
HBA / HBD
14 / 7
Rotatable bonds
22
Heavy atoms / rings
65 / 5
Activity summary
IC50 unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
AFFDEZDCXSAKBU-UHFFFAOYSA-N
SMILES
COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)cc(OC)c1C(=O)NCCOCCOCCOP(=O)(O)O
Aliases
BDBM298449 (preferred) US10125100, Example 47 (source_name) BDBM298449 (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:BDBM298449 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM298449 Open - 10.7270/Q2N018WV
PubChem CID121255405 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)cc(OC)c1C(=O)NCCOCCOCCOP(=O)(O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013290/BDB013290.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013290/BDB013290.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013290/BDB013290.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013290/BDB013290.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013290/BDB013290.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM298449 IC50 4 nM Very high DOI: 10.7270/Q2N018WV 1