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BDBM50260679

E3L050197
Internal ID: BDB050197
Activity data available Local docking-ready structure
Dock with Q13489
Structure
/e3_file/ligand_db/generated/BDB050197/BDB050197.sdf
Basic Properties
Compound ID
E3L050197
Internal ID
BDB050197
Molecular formula
C30H40N4O6S
Molecular weight
584.739000
Exact mass
584.266856
XLogP
2.1891
TPSA
151.0600
HBA / HBD
8 / 4
Rotatable bonds
14
Heavy atoms / rings
41 / 3
Activity summary
IC50 unknown 1860.00000000 nM
1 activity record(s) imported
InChIKey
TUSRJRXMLKYQTI-QQNWGBJXSA-N
SMILES
CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)OCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12
Aliases
BDBM50260679 (preferred) (S)-2-(1-(dimethylamino)naphthalene-5-sulfonamido)ethyl 2-((2S,3R)-3-amino-2-hydroxy-4-phenylbutanamido)-4-methylpentanoate (source_name) BDBM50260679 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13489 BIRC3;API2;MIHC;RNF49
Baculoviral IAP repeat-containing protein 3		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50260679 medium
; target=Baculoviral IAP repeat-containing protein 3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50260679 Open - 10.1016/j.bmcl.2008.04.031 PMID: 18448338
PubChem CID24857831 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)OCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050197/BDB050197.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050197/BDB050197.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050197/BDB050197.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050197/BDB050197.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050197/BDB050197.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM50260679 IC50 1860 nM Low DOI: 10.1016/j.bmcl.2008.04.031
PMID: 18448338 		1