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BDBM50264451

E3L050311
Internal ID: BDB050311
Activity data available Local docking-ready structure
Dock with O95630
Structure
/e3_file/ligand_db/generated/BDB050311/BDB050311.sdf
Basic Properties
Compound ID
E3L050311
Internal ID
BDB050311
Molecular formula
C42H36N6O8S2
Molecular weight
816.918000
Exact mass
816.203604
XLogP
4.7612
TPSA
194.7800
HBA / HBD
12 / 4
Rotatable bonds
17
Heavy atoms / rings
58 / 6
Activity summary
IC50 unknown 3500.00000000 nM
1 activity record(s) imported
InChIKey
ZDPCBPHQTOFVFY-UHFFFAOYSA-N
SMILES
O=C(CNC(=O)c1cnc2c(SSc3cccc4cc(C(=O)NCC(=O)NCC(=O)OCc5ccccc5)cnc34)cccc2c1)NCC(=O)OCc1ccccc1
Aliases
BDBM50264451 (preferred) Benzyl 2-[[2-[[8-[[3-[[2-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]carbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carbonyl]amino]acetyl]amino]acetate (source_name) BDBM50264451 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O95630 STAMBP;AMSH
STAM-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50264451 medium
; target=STAM-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50264451 Open - 10.1021/acs.jmedchem.6b01379 PMID: 28191850
PubChem CID74763382 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CNC(=O)c1cnc2c(SSc3cccc4cc(C(=O)NCC(=O)NCC(=O)OCc5ccccc5)cnc34)cccc2c1)NCC(=O)OCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050311/BDB050311.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050311/BDB050311.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050311/BDB050311.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050311/BDB050311.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050311/BDB050311.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
STAM-binding protein
O95630
E3 ligase component 		BindingDB:BDBM50264451 IC50 3500 nM Low DOI: 10.1021/acs.jmedchem.6b01379
PMID: 28191850 		1