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BDBM50264416

E3L050297
Internal ID: BDB050297
Activity data available Local docking-ready structure
Dock with O95630
Structure
/e3_file/ligand_db/generated/BDB050297/BDB050297.sdf
Basic Properties
Compound ID
E3L050297
Internal ID
BDB050297
Molecular formula
C36H24F6N4O2S2
Molecular weight
722.736000
Exact mass
722.124487
XLogP
9.4800
TPSA
83.9800
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
50 / 6
Activity summary
IC50 unknown 3500.00000000 nM
1 activity record(s) imported
InChIKey
FPVOUNLVCWCJTP-UHFFFAOYSA-N
SMILES
O=C(NCc1ccc(C(F)(F)F)cc1)c1cnc2c(SSc3cccc4cc(C(=O)NCc5ccc(C(F)(F)F)cc5)cnc34)cccc2c1
Aliases
BDBM50264416 (preferred) N-[[4-(trifluoromethyl)phenyl]methyl]-8-[[3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide (source_name) BDBM50264416 (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:BDBM50264416 medium
; target=STAM-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50264416 Open - 10.1021/acs.jmedchem.6b01379 PMID: 28191850
PubChem CID126599615 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCc1ccc(C(F)(F)F)cc1)c1cnc2c(SSc3cccc4cc(C(=O)NCc5ccc(C(F)(F)F)cc5)cnc34)cccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050297/BDB050297.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050297/BDB050297.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050297/BDB050297.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050297/BDB050297.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050297/BDB050297.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
STAM-binding protein
O95630
E3 ligase component 		BindingDB:BDBM50264416 IC50 3500 nM Low DOI: 10.1021/acs.jmedchem.6b01379
PMID: 28191850 		1